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

C24H35FO3S2 — CID 88684437

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

(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88684437) has the molecular formula C24H35FO3S2 and a molecular weight of 454.67 g/mol. Its IUPAC name is (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88684437
• Molecular Formula: C24H35FO3S2
• Molecular Weight: 454.67 g/mol
• Exact Mass: 454.20
• IUPAC Name: (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCSC1(SCC)[C@H](OC)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C
• InChI: InChI=1S/C24H35FO3S2/c1-6-29-24(30-7-2)20(28-5)13-18-17-9-8-15-12-16(26)10-11-21(15,3)23(17,25)19(27)14-22(18,24)4/h10-12,17-20,27H,6-9,13-14H2,1-5H3/t17-,18-,19+,20+,21-,22-,23-/m0/s1
• InChIKey: PUNNKRDCNCXSFG-JSXDIISVSA-N
• XLogP: 5.18
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88684437) is (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-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,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CCSC1(SCC)[C@H](OC)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C.

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

The InChIKey is PUNNKRDCNCXSFG-JSXDIISVSA-N. The full InChI is InChI=1S/C24H35FO3S2/c1-6-29-24(30-7-2)20(28-5)13-18-17-9-8-15-12-16(26)10-11-21(15,3)23(17,25)19(27)14-22(18,24)4/h10-12,17-20,27H,6-9,13-14H2,1-5H3/t17-,18-,19+,20+,21-,22-,23-/m0/s1.

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

(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 454.67 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88684437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).