(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C33H37FO4S2 — CID 88684209

About (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88684209) has the molecular formula C33H37FO4S2 and a molecular weight of 580.79 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88684209
• Molecular Formula: C33H37FO4S2
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.21
• IUPAC Name: (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: COc1ccc(SC2(Sc3ccc(OC)cc3)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1
• InChI: InChI=1S/C33H37FO4S2/c1-30-17-15-22(35)19-21(30)5-14-28-27-16-18-32(31(27,2)20-29(36)33(28,30)34,39-25-10-6-23(37-3)7-11-25)40-26-12-8-24(38-4)9-13-26/h6-13,15,17,19,27-29,36H,5,14,16,18,20H2,1-4H3/t27-,28-,29-,30-,31-,33-/m0/s1
• InChIKey: TUQXBBVYXHAVND-YYTVJKPMSA-N
• XLogP: 7.66
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88684209) is (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is COc1ccc(SC2(Sc3ccc(OC)cc3)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1.

What is the InChIKey of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is TUQXBBVYXHAVND-YYTVJKPMSA-N. The full InChI is InChI=1S/C33H37FO4S2/c1-30-17-15-22(35)19-21(30)5-14-28-27-16-18-32(31(27,2)20-29(36)33(28,30)34,39-25-10-6-23(37-3)7-11-25)40-26-12-8-24(38-4)9-13-26/h6-13,15,17,19,27-29,36H,5,14,16,18,20H2,1-4H3/t27-,28-,29-,30-,31-,33-/m0/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 580.79 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17,17-bis[(4-methoxyphenyl)sulfanyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88684209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).