(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C31H33FO2S2 — CID 88684403

About (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88684403) has the molecular formula C31H33FO2S2 and a molecular weight of 520.74 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88684403
• Molecular Formula: C31H33FO2S2
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.19
• IUPAC Name: (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(Sc4ccccc4)(Sc4ccccc4)[C@@]3(C)C[C@H](O)C12F
• InChI: InChI=1S/C31H33FO2S2/c1-28-17-15-22(33)19-21(28)13-14-26-25-16-18-30(35-23-9-5-3-6-10-23,36-24-11-7-4-8-12-24)29(25,2)20-27(34)31(26,28)32/h3-12,15,17,19,25-27,34H,13-14,16,18,20H2,1-2H3/t25-,26-,27-,28-,29-,31?/m0/s1
• InChIKey: XRRWJZSDRLBJAJ-YDFWHOQFSA-N
• XLogP: 7.64
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88684403) is (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(Sc4ccccc4)(Sc4ccccc4)[C@@]3(C)C[C@H](O)C12F.

What is the InChIKey of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XRRWJZSDRLBJAJ-YDFWHOQFSA-N. The full InChI is InChI=1S/C31H33FO2S2/c1-28-17-15-22(33)19-21(28)13-14-26-25-16-18-30(35-23-9-5-3-6-10-23,36-24-11-7-4-8-12-24)29(25,2)20-27(34)31(26,28)32/h3-12,15,17,19,25-27,34H,13-14,16,18,20H2,1-2H3/t25-,26-,27-,28-,29-,31?/m0/s1.

What are the key properties of (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 520.74 g/mol, XLogP of 7.64, 4 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-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88684403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).