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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 13:52:37 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006758

Secondary Accession Numbers

HMDB06758

Metabolite Identification

Common Name

17a,21-Dihydroxy-5b-pregnane-3,11,20-trione

Description

17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione is an intermediate in C21-Steroid hormone metabolism. 17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione is the second to last step in the synthesis of Cortolone and is converted. from Cortisone via the enzyme Delta4-3-oxosteroid 5beta-reductase (EC 1.3.1.3). It is then converted to Urocortisone via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.50).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.9515   -7.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -7.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -6.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7151   -9.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -6.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086   -8.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822   -7.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -7.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -7.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -8.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596   -5.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6276   -5.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869   -8.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1652   -8.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256   -7.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5949   -7.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0902   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8213   -5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732   -7.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5039   -7.6308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5119   -6.1840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2669   -5.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8795   -6.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -9.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -5.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5695   -4.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0389   -5.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 16  4  1  1  0  0  0
 18  3  1  1  0  0  0
 22  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END

HMDB0006758
     RDKit          3D
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7642    1.8953    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.7282   -0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1169    0.7802   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.7868   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -0.1861   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -0.7555   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -0.5004    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.5456    0.5952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5675   -1.7472   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -1.7948   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -0.7647   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8971    0.6432   -0.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0270    1.5682    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    2.2982    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.5918   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.1737    0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7865   -0.1778    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.6915   -0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -1.9490   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.3989   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.0718   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5584    0.9607   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.2333    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.0878    1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.6428    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.3503    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    1.7621    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    2.8679    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934    1.9245    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.7351   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.0265   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.8190   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    0.4739   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.5126    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.2178    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.6531    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.7483   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.6442    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -2.7918   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.7504   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.0173    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.8490   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.7905   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.3185    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.3016    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.4013    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.2481    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.1960   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -2.5257    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -2.5899   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.0900   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.1656   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    1.7692   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.5662   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    1.7187    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.9295    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

  Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.9515   -7.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -7.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -6.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7151   -9.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -6.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086   -8.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822   -7.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -7.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -7.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -8.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596   -5.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6276   -5.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869   -8.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1652   -8.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256   -7.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5949   -7.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0902   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8213   -5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732   -7.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5039   -7.6308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5119   -6.1840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2669   -5.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8795   -6.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -9.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -5.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5695   -4.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0389   -5.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 16  4  1  1  0  0  0
 18  3  1  1  0  0  0
 22  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006758

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
YCLWEYIBFOLMEM-FNLRALKVSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.4599

> <EXACT_MASS>
362.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44416314943781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,17-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.706515023333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904492768528225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576202852610873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188794426

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
95.64809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocortisone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006758
     RDKit          3D
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7642    1.8953    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.7282   -0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1169    0.7802   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.7868   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -0.1861   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -0.7555   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -0.5004    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.5456    0.5952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5675   -1.7472   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -1.7948   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -0.7647   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8971    0.6432   -0.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0270    1.5682    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    2.2982    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.5918   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.1737    0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7865   -0.1778    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.6915   -0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -1.9490   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.3989   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.0718   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5584    0.9607   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.2333    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.0878    1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.6428    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.3503    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    1.7621    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    2.8679    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934    1.9245    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.7351   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.0265   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.8190   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    0.4739   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.5126    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.2178    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.6531    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.7483   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.6442    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -2.7918   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.7504   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.0173    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.8490   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.7905   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.3185    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.3016    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.4013    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.2481    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.1960   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -2.5257    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -2.5899   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.0900   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.1656   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    1.7692   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.5662   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    1.7187    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.9295    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  H   UNK     0      24.176 -14.639   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      21.170 -14.676   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      22.154 -12.580   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      20.002 -17.163   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      19.452 -12.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.323  -9.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.167 -16.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.416 -15.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.953 -14.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.016 -13.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.203 -13.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.791 -12.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.513 -16.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.951 -10.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.305 -10.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.762 -15.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.108 -16.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.261 -13.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.510 -13.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.702 -11.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.800  -9.782   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.857 -13.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.607 -14.244   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.356 -11.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.765 -10.923   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.775 -11.575   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.859 -16.945   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.297 -11.180   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.330  -8.316   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      26.206 -11.182   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   22                                                            
CONECT    3   18                                                            
CONECT    4   16                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   16    8                                                       
CONECT    8    7   18                                                       
CONECT    9   11   17                                                       
CONECT   10   19   12                                                       
CONECT   11    9   23                                                       
CONECT   12   10   25                                                       
CONECT   13   17   16                                                       
CONECT   14   24   20                                                       
CONECT   15   21   26                                                       
CONECT   16    7   13   23    4                                             
CONECT   17    9   13   27                                                  
CONECT   18    8   19   22    3                                             
CONECT   19   10   18   24    1                                             
CONECT   20   14   28   22                                                  
CONECT   21   15   25   29                                                  
CONECT   22   18   20   23    2                                             
CONECT   23    5   11   16   22                                             
CONECT   24    6   14   19   25                                             
CONECT   25   12   21   24   30                                             
CONECT   26   15                                                            
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0006758
HETATM    1  C1  UNL     1      -2.764   1.895   0.715  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.336   0.728  -0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.117   0.780  -1.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.594   0.787  -1.207  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.066  -0.186  -0.200  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.159  -0.755  -0.324  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.244  -0.500   0.976  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.768  -0.546   0.595  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.568  -1.747  -0.303  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.187  -1.795  -0.889  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.315  -0.765  -0.204  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.897   0.643  -0.419  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.027   1.568   0.331  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.352   2.298   1.222  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.428   1.592  -0.075  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.924   0.174   0.103  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.787  -0.178   1.556  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.045  -0.692  -0.780  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.807  -1.949  -0.880  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.199  -1.399  -1.234  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.277  -0.072  -0.465  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.558   0.961  -1.366  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.344  -0.233   0.538  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.245  -1.088   1.384  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.528   0.643   0.511  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.434   0.350   1.530  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.547   1.762   1.815  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.436   2.868   0.333  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.893   1.925   0.676  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.824   1.735  -1.899  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.814  -0.027  -2.088  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.001   1.819  -1.034  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.062   0.474  -2.186  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.482  -1.513   1.373  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.411   0.218   1.808  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.213  -0.653   1.544  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.309  -1.748  -1.112  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.798  -2.644   0.336  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.753  -2.792  -0.602  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.149  -1.750  -1.979  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.320  -1.017   0.876  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.701   0.849  -1.513  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.419   1.790  -1.166  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.007   2.318   0.497  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.831   0.302   1.921  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.590   0.401   2.095  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.822  -1.248   1.757  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.996  -0.196  -1.768  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.852  -2.526   0.042  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.503  -2.590  -1.738  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.990  -2.090  -0.953  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.158  -1.166  -2.320  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.748   1.769  -0.841  1.00  0.00           H  
HETATM   54  H28 UNL     1       6.103   0.566  -0.441  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.277   1.719   0.620  1.00  0.00           H  
HETATM   56  H30 UNL     1       7.239   0.930   1.338  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8   34   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   18   41
CONECT   12   13   42
CONECT   13   14   14   15
CONECT   15   16   43   44
CONECT   16   17   18   21
CONECT   17   45   46   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   24   25
CONECT   25   26   54   55
CONECT   26   56
END

HMDB0006758
     RDKit          3D
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7642    1.8953    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.7282   -0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1169    0.7802   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.7868   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -0.1861   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -0.7555   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -0.5004    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.5456    0.5952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5675   -1.7472   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -1.7948   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -0.7647   -0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8971    0.6432   -0.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0270    1.5682    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    2.2982    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.5918   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.1737    0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7865   -0.1778    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.6915   -0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -1.9490   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.3989   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.0718   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5584    0.9607   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.2333    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.0878    1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.6428    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.3503    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    1.7621    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    2.8679    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934    1.9245    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.7351   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.0265   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.8190   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    0.4739   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.5126    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.2178    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.6531    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.7483   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.6442    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -2.7918   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.7504   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.0173    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.8490   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.7905   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.3185    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.3016    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.4013    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.2481    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.1960   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -2.5257    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -2.5899   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.0900   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.1656   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    1.7692   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.5662   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    1.7187    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.9295    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione	ChEBI
4,5beta-Dihydrocortisone	ChEBI
5-Dihydrocortisone	ChEBI
5beta-Pregnane-17alpha,21-diol-3,11,20-trione	ChEBI
17Α,21-dihydroxy-5β-pregnane-3,11,20-trione	Generator
4,5b-Dihydrocortisone	Generator
4,5Β-dihydrocortisone	Generator
5b-Pregnane-17a,21-diol-3,11,20-trione	Generator
5Β-pregnane-17α,21-diol-3,11,20-trione	Generator
5 beta-Dihydrocortisone	MeSH
5 beta-Pregnan-17 alpha,21-dihydroxy-3,11,20-trione	MeSH
17,21-Dihydroxy-5-beta-pregnane-3,11,20-trione	HMDB
17,21-Dihydroxy-5b-pregnane-3,11,20-trione	HMDB
4,5-b-Dihydrocortisone	HMDB
4,5-beta-Dihydrocortisone	HMDB

Chemical Formula

C₂₁H₃₀O₅

Average Molecular Weight

362.4599

Monoisotopic Molecular Weight

362.20932407

IUPAC Name

(1S,2S,7R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,17-dione

Traditional Name

dihydrocortisone

CAS Registry Number

68-54-2

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1

InChI Key

YCLWEYIBFOLMEM-FNLRALKVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-oxosteroid
11-oxosteroid
Oxosteroid
17-hydroxysteroid
3-oxo-5-beta-steroid
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Cyclic ketone
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

4,5-dihydrocortisone (CHEBI:18093 )
C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives (C05469 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030095 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.71	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.65 m³·mol⁻¹	ChemAxon
Polarizability	39.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.506	31661259
DarkChem	[M-H]-	181.708	31661259
DeepCCS	[M-2H]-	216.218	30932474
DeepCCS	[M+Na]+	191.469	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	2453.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	3003.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	3300.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3301.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #2	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3256.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3150.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3238.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3132.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3280.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TMS,isomer #7	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3272.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3310.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #10	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3070.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #11	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3241.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #12	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3084.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #13	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3081.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #14	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3046.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #15	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3181.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #16	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3199.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #17	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #18	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3060.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #19	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3069.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #2	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3126.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #3	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3260.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3277.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3125.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #6	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3261.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #7	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3104.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #8	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3235.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3247.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3128.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3179.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3494.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #10	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3225.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #10	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3082.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #10	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3544.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3085.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3060.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3629.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3229.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3074.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3540.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #13	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3043.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #13	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3058.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #13	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3585.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #14	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3071.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #14	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3180.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #14	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3599.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #15	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3076.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #15	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3161.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #15	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3597.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #16	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3012.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #16	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3136.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #16	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3576.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #17	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3045.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #17	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3096.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #17	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3712.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #18	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3188.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #18	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3092.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #18	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3586.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #19	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3052.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #19	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3078.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #19	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3713.8	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #2	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3288.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #2	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3152.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #2	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3500.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #20	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3196.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #20	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3072.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #20	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3585.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #21	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3013.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #21	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3060.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #21	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3677.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #22	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3016.4	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #22	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3097.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #22	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3658.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #23	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3011.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #23	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3088.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #23	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3659.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #24	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	2987.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #24	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3021.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #24	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3754.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #25	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #25	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3005.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #25	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3758.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3309.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3138.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3493.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3118.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3121.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3537.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3274.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3146.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3470.8	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3100.4	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3147.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3575.8	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3095.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3137.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3572.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #8	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3056.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #8	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3108.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #8	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3525.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #9	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3079.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #9	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3074.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TMS,isomer #9	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3631.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3103.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3208.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3452.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3055.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3142.0	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3518.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #11	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3045.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #11	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3091.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #11	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3572.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3041.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3072.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3568.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #13	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3010.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #13	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3159.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #13	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3587.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3010.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3144.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3585.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #15	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3001.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #15	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3080.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #15	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3677.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #16	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3002.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #16	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3061.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #16	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3676.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3111.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3196.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3445.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3049.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3189.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3428.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #4	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3107.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #4	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3145.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #4	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3499.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #5	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3241.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #5	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3140.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #5	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3447.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3114.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3128.4	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3493.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3243.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3118.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3440.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #8	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3059.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #8	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3133.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #8	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3473.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #9	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3058.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #9	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3149.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TMS,isomer #9	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3523.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3036.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3184.4	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3429.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3041.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3169.4	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3422.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #3	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3050.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #3	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3124.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #3	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3471.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3042.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3100.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,5TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3465.8	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3520.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3530.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3CC(=O)CC[C@]23C)[C@@H]2CC[C@](O)(C(=O)CO)[C@@]2(C)C1	3396.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3477.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CO)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3360.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	3523.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1	3511.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3785.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3722.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3550.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	3539.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1	3525.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3502.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3672.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3649.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3471.7	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	3530.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1	3510.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@@H]3CC(=O)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]2(C)C1	3594.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3738.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3742.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3726.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3571.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3582.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3706.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3744.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3799.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3859.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3752.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3909.4	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3605.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(=O)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3772.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3723.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3567.4	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3785.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3736.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3495.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3831.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3725.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3510.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3830.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3667.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3769.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3835.8	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3745.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3689.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3855.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3730.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3753.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3858.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3863.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3603.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3843.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3846.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3631.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3846.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3661.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3593.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3909.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3965.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3784.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3708.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3707.4	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3541.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3942.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3693.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3570.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3942.9	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3671.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3594.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3924.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3661.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3629.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3917.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3654.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3466.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3997.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3636.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3479.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3995.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	4015.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3676.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3743.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3981.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3715.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3750.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3787.9	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3655.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3759.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3739.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3647.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3810.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3731.4	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3692.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3806.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3742.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3724.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3762.0	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3920.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3578.2	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3772.7	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3890.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3950.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3698.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3871.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3791.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3C(=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3768.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3890.2	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3621.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3791.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3872.8	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3646.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H](C(O[Si](C)(C)C(C)(C)C)=C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3791.6	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3859.1	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3765.1	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3855.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3826.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3815.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3860.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3856.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3633.6	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3931.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3836.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3657.5	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3934.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3946.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3825.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3720.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3934.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3889.4	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3728.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	4113.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3757.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3695.2	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	4089.4	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3788.8	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3703.1	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3892.0	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3791.3	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3708.3	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3938.3	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3674.0	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3730.5	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3932.5	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3704.7	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3737.4	Standard polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3902.6	Semi standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3750.9	Standard non polar	33892256
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3769.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2449000000-14ceeff5bbd1c13b7e36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione GC-MS (2 TMS) - 70eV, Positive	splash10-000x-3112900000-7460382ced837d90ee15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 10V, Positive-QTOF	splash10-03dj-0009000000-1ca98bf934bbbf28c549	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 20V, Positive-QTOF	splash10-005j-0039000000-d0efecc8909f14856551	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 40V, Positive-QTOF	splash10-0ap0-2293000000-ea08c2efe1da926a70af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 10V, Negative-QTOF	splash10-03di-0009000000-ca13efcaddb50d024434	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 20V, Negative-QTOF	splash10-0udi-1009000000-a0cbd44bca206fc3a34c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 40V, Negative-QTOF	splash10-0a4i-9076000000-a26d1916728aa73e66bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 10V, Negative-QTOF	splash10-0w4i-0009000000-0465f379e1cdb554bf1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 20V, Negative-QTOF	splash10-0udi-0009000000-dee407a2d99539f7c10f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 40V, Negative-QTOF	splash10-0udi-1079000000-59ae3fe0eed3768243f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 10V, Positive-QTOF	splash10-01r2-0009000000-5176fb797bda66d30605	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 20V, Positive-QTOF	splash10-03xs-0902000000-a871af6d09358801e5b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 40V, Positive-QTOF	splash10-03xu-4980000000-b0b898b8b2b5585e1af9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroidogenesis
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency		Not Available
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH		Not Available
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency		Not Available
17-alpha-hydroxylase deficiency (CYP17)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024062

KNApSAcK ID

Not Available

Chemspider ID

58997

KEGG Compound ID

C05469

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65554

PDB ID

Not Available

ChEBI ID

18093

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Aldo-keto reductase family 1 member C4

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the transformation of the potent androgen dihydrotestosterone (DHT) into the less active form, 5-alpha-androstan-3-alpha,17-beta-diol (3-alpha-diol). Also has some 20-alpha-hydroxysteroid dehydrogenase activity. The biotransformation of the pesticide chlordecone (kepone) to its corresponding alcohol leads to increased biliary excretion of the pesticide and concomitant reduction of its neurotoxicity since bile is the major excretory route.
Gene Name:: AKR1C4
Uniprot ID:: P17516
Molecular weight:: 37094.57

Reactions

Tetrahydrocortisone + NAD → 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + NADH + Hydrogen Ion	details
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + Hydrogen Ion + NADPH → Tetrahydrocortisone + NADP	details

Enzyme Details

2. 3-oxo-5-beta-steroid 4-dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:: AKR1D1
Uniprot ID:: P51857
Molecular weight:: 32889.38

Reactions

17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + NADP → Cortisone	details
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + NADP → Cortisone + NADPH + Hydrogen Ion	details

Showing metabocard for 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione (HMDB0006758)

MOL for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

3D MOL for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

3D SDF for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

3D-SDF for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

PDB for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

3D PDB for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

SMILES for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

INCHI for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

Structure for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

3D Structure for HMDB0006758 (17a,21-Dihydroxy-5b-pregnane-3,11,20-trione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions