CHEBI:134743 - simeprevir

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ChEBI Name simeprevir
ChEBI ID CHEBI:134743
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C38H47N5O7S2
Net Charge 0
Average Mass 749.943
Monoisotopic Mass 749.29169
InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
InChIKey JTZZSQYMACOLNN-VDWJNHBNSA-N
SMILES C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C
ChEBI Ontology
Outgoing simeprevir (CHEBI:134743) is a azamacrocycle (CHEBI:52898)
simeprevir (CHEBI:134743) is a lactam (CHEBI:24995)
Synonyms Sources
olysio DrugCentral
simeprevir sodium DrugCentral
TMC-435 DrugCentral
TMC435350 DrugCentral
Manual Xref Database
4812 DrugCentral
View more database links
Registry Number Type Source
923604-59-5 CAS Registry Number DrugCentral
Last Modified
23 February 2017