3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one

C31H46F2O8S — CID 70268462

About 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one

3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one (PubChem CID 70268462) has the molecular formula C31H46F2O8S and a molecular weight of 616.76 g/mol. Its IUPAC name is 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one.

Molecular Properties

• Compound Name: 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one
• PubChem CID: 70268462
• Molecular Formula: C31H46F2O8S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.29
• IUPAC Name: 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one
• SMILES: CCCC(O)(O)C1C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@]2(C)C1(SC1CCOC1=O)C(O)(O)CCC
• InChI: InChI=1S/C31H46F2O8S/c1-5-9-28(37,38)23-15-18-19-14-21(32)20-13-17(34)7-11-26(20,3)30(19,33)24(35)16-27(18,4)31(23,29(39,40)10-6-2)42-22-8-12-41-25(22)36/h13,18-19,21-24,35,37-40H,5-12,14-16H2,1-4H3/t18-,19-,21?,22?,23?,24?,26-,27-,30+,31?/m0/s1
• InChIKey: SRMWNWKZSBRAGM-KUSNAJPXSA-N
• XLogP: 3.50
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one?

The IUPAC name of 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one (CID 70268462) is 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one.

What is the SMILES notation for 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one?

The canonical SMILES for 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one is CCCC(O)(O)C1C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@]2(C)C1(SC1CCOC1=O)C(O)(O)CCC.

What is the InChIKey of 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one?

The InChIKey is SRMWNWKZSBRAGM-KUSNAJPXSA-N. The full InChI is InChI=1S/C31H46F2O8S/c1-5-9-28(37,38)23-15-18-19-14-21(32)20-13-17(34)7-11-26(20,3)30(19,33)24(35)16-27(18,4)31(23,29(39,40)10-6-2)42-22-8-12-41-25(22)36/h13,18-19,21-24,35,37-40H,5-12,14-16H2,1-4H3/t18-,19-,21?,22?,23?,24?,26-,27-,30+,31?/m0/s1.

What are the key properties of 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one?

3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one has a molecular weight of 616.76 g/mol, XLogP of 3.50, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8S,9S,10S,13S,14S)-16,17-bis(1,1-dihydroxybutyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 70268462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).