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Search term: PEIQVFBLXUEBGA-GJKGPBNHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (7alpha,12alpha,25R)-7,12-Dihydroxy-3-oxocholest-4-en-26-oic acid | C27H42O5

(7α,12α,25R)-7,12-Dihydroxy-3-oxocholest-4-en-26-oic acid

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID113385533

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7α,12α,25R)-7,12-Dihydroxy-3-oxocholest-4-en-26-oic acid [ACD/IUPAC Name]
(7α,12α,25R)-7,12-Dihydroxy-3-oxocholest-4-en-26-säure [German] [ACD/IUPAC Name]
Acide (7α,12α,25R)-7,12-dihydroxy-3-oxocholest-4-én-26-oïque [French] [ACD/IUPAC Name]
Cholest-4-en-26-oic acid, 7,12-dihydroxy-3-oxo-, (7α,12α,25R)- [ACD/Index Name]
7α,12α-dihydroxy-3-oxocholest-4-en-(25R)26-oic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 625.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 346.1±28.0 °C
Index of Refraction: 1.562
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 38.71
ACD/KOC (pH 5.5): 287.42
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.64
Polar Surface Area: 95 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 380.2±5.0 cm3

Click to predict properties on the Chemicalize site


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