[(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate

C34H34ClFO5S2 — CID 91607855

About [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate

[(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate (PubChem CID 91607855) has the molecular formula C34H34ClFO5S2 and a molecular weight of 641.23 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
• PubChem CID: 91607855
• Molecular Formula: C34H34ClFO5S2
• Molecular Weight: 641.23 g/mol
• Exact Mass: 640.15
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate
• SMILES: C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Sc5ccccc5)cc4)(C(=O)SCCl)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C34H34ClFO5S2/c1-31-16-14-23(37)18-22(31)10-13-27-26-15-17-33(30(40)42-20-35,32(26,2)19-28(38)34(27,31)36)41-29(39)21-8-11-25(12-9-21)43-24-6-4-3-5-7-24/h3-12,14,16,26-28,38H,13,15,17-20H2,1-2H3/t26-,27-,28-,31-,32-,33-,34-/m0/s1
• InChIKey: GIIUUMMTYKRUBD-GVOBJFSFSA-N
• XLogP: 7.56
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.23
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?

The IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate (CID 91607855) is [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate is C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Sc5ccccc5)cc4)(C(=O)SCCl)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?

The InChIKey is GIIUUMMTYKRUBD-GVOBJFSFSA-N. The full InChI is InChI=1S/C34H34ClFO5S2/c1-31-16-14-23(37)18-22(31)10-13-27-26-15-17-33(30(40)42-20-35,32(26,2)19-28(38)34(27,31)36)41-29(39)21-8-11-25(12-9-21)43-24-6-4-3-5-7-24/h3-12,14,16,26-28,38H,13,15,17-20H2,1-2H3/t26-,27-,28-,31-,32-,33-,34-/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate?

[(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate has a molecular weight of 641.23 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,14S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-phenylsulfanylbenzoate is sourced from PubChem (CID 91607855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).