(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C27H31FO2S2 — CID 57178204

About (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57178204) has the molecular formula C27H31FO2S2 and a molecular weight of 470.68 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 57178204
• Molecular Formula: C27H31FO2S2
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.17
• IUPAC Name: (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: CSC1=C(Sc2ccc(C)cc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C
• InChI: InChI=1S/C27H31FO2S2/c1-16-5-8-19(9-6-16)32-22-14-21-20-10-7-17-13-18(29)11-12-26(17,3)27(20,28)23(30)15-25(21,2)24(22)31-4/h5-6,8-9,11-13,20-21,23,30H,7,10,14-15H2,1-4H3/t20-,21-,23-,25-,26-,27?/m0/s1
• InChIKey: KTKPLZRJRMXOCI-CIXLRBEQSA-N
• XLogP: 6.64
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57178204) is (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is CSC1=C(Sc2ccc(C)cc2)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C.

What is the InChIKey of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is KTKPLZRJRMXOCI-CIXLRBEQSA-N. The full InChI is InChI=1S/C27H31FO2S2/c1-16-5-8-19(9-6-16)32-22-14-21-20-10-7-17-13-18(29)11-12-26(17,3)27(20,28)23(30)15-25(21,2)24(22)31-4/h5-6,8-9,11-13,20-21,23,30H,7,10,14-15H2,1-4H3/t20-,21-,23-,25-,26-,27?/m0/s1.

What are the key properties of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 470.68 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57178204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).