[(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate

C36H33FN2O7S — CID 87570199

About [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate

[(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate (PubChem CID 87570199) has the molecular formula C36H33FN2O7S and a molecular weight of 656.73 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate
• PubChem CID: 87570199
• Molecular Formula: C36H33FN2O7S
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.20
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Oc5ccc(C#N)c(O)c5)cc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C36H33FN2O7S/c1-33-13-11-24(40)17-23(33)6-10-28-27-12-14-35(32(44)47-16-15-38,34(27,2)19-30(42)36(28,33)37)46-31(43)21-3-7-25(8-4-21)45-26-9-5-22(20-39)29(41)18-26/h3-5,7-9,11,13,17-18,27-28,30,41-42H,6,10,12,14,16,19H2,1-2H3/t27-,28-,30-,33-,34-,35-,36-/m0/s1
• InChIKey: MSAVXUNTJFGIPK-WVPKIWCUSA-N
• XLogP: 6.11
• TPSA: 157.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate?

The IUPAC name of [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate (CID 87570199) is [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Oc5ccc(C#N)c(O)c5)cc4)(C(=O)SCC#N)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate?

The InChIKey is MSAVXUNTJFGIPK-WVPKIWCUSA-N. The full InChI is InChI=1S/C36H33FN2O7S/c1-33-13-11-24(40)17-23(33)6-10-28-27-12-14-35(32(44)47-16-15-38,34(27,2)19-30(42)36(28,33)37)46-31(43)21-3-7-25(8-4-21)45-26-9-5-22(20-39)29(41)18-26/h3-5,7-9,11,13,17-18,27-28,30,41-42H,6,10,12,14,16,19H2,1-2H3/t27-,28-,30-,33-,34-,35-,36-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate?

[(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate has a molecular weight of 656.73 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,14S,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-(4-cyano-3-hydroxyphenoxy)benzoate is sourced from PubChem (CID 87570199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).