[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate

C36H35ClFNO6S2 — CID 87571636

IUPAC[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate
SMILESC[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)c4ccc(CSc5ccc(O)c(Cl)c5)cc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C36H35ClFNO6S2/c1-33-13-11-24(40)17-23(33)7-9-27-26-12-14-35(32(44)46-16-15-39,34(26,2)19-30(42)36(27,33)38)45-31(43)22-5-3-21(4-6-22)20-47-25-8-10-29(41)28(37)18-25/h3-6,8,10-11,13,17-18,26-27,30,41-42H,7,9,12,14,16,19-20H2,1-2H3/t26?,27?,30-,33-,34-,35-,36?/m0/s1
InChIKeyYCESDLNPIYLPDB-OFCTZWHRSA-N
MW696.26 g/mol
LogP7.39
Rot. Bonds7

About [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate

[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate (PubChem CID 87571636) has the molecular formula C36H35ClFNO6S2 and a molecular weight of 696.26 g/mol. Its IUPAC name is [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate
PubChem CID87571636
Molecular FormulaC36H35ClFNO6S2
Molecular Weight696.26 g/mol
Exact Mass695.16
IUPAC Name[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate
SMILESC[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)c4ccc(CSc5ccc(O)c(Cl)c5)cc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C36H35ClFNO6S2/c1-33-13-11-24(40)17-23(33)7-9-27-26-12-14-35(32(44)46-16-15-39,34(26,2)19-30(42)36(27,33)38)45-31(43)22-5-3-21(4-6-22)20-47-25-8-10-29(41)28(37)18-25/h3-6,8,10-11,13,17-18,26-27,30,41-42H,7,9,12,14,16,19-20H2,1-2H3/t26?,27?,30-,33-,34-,35-,36?/m0/s1
InChIKeyYCESDLNPIYLPDB-OFCTZWHRSA-N
XLogP7.39
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.26
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate?
The IUPAC name of [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate (CID 87571636) is [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate is C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)c4ccc(CSc5ccc(O)c(Cl)c5)cc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate?
The InChIKey is YCESDLNPIYLPDB-OFCTZWHRSA-N. The full InChI is InChI=1S/C36H35ClFNO6S2/c1-33-13-11-24(40)17-23(33)7-9-27-26-12-14-35(32(44)46-16-15-39,34(26,2)19-30(42)36(27,33)38)45-31(43)22-5-3-21(4-6-22)20-47-25-8-10-29(41)28(37)18-25/h3-6,8,10-11,13,17-18,26-27,30,41-42H,7,9,12,14,16,19-20H2,1-2H3/t26?,27?,30-,33-,34-,35-,36?/m0/s1.
What are the key properties of [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate?
[(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate has a molecular weight of 696.26 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,11S,13S,17R)-17-(cyanomethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[(3-chloro-4-hydroxyphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 87571636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).