3-[[(8S,9S,10S,13S,14S)-17-(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

C27H38F2O6S — CID 67657446

About 3-[[(8S,9S,10S,13S,14S)-17-(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)-17-(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 67657446) has the molecular formula C27H38F2O6S and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[[(8S,9S,10S,13S,14S)-17-(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)-17-(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: 67657446
• Molecular Formula: C27H38F2O6S
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.24
• IUPAC Name: 3-[[(8S,9S,10S,13S,14S)-17-(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)C1(SC2CCOC2=O)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@@]21C
• InChI: InChI=1S/C27H38F2O6S/c1-4-8-26(33,34)25(36-20-7-11-35-22(20)32)10-6-16-17-13-19(28)18-12-15(30)5-9-23(18,2)27(17,29)21(31)14-24(16,25)3/h12,16-17,19-21,31,33-34H,4-11,13-14H2,1-3H3/t16-,17-,19?,20?,21?,23-,24-,25?,27+/m0/s1
• InChIKey: IDLLVISJDQZMHB-MIVUFTHUSA-N
• XLogP: 3.80
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-17-(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)-17-(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 67657446) is 3-[[(8S,9S,10S,13S,14S)-17-(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)-17-(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)-17-(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)C1(SC2CCOC2=O)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]3(F)C(O)C[C@@]21C.

What is the InChIKey of 3-[[(8S,9S,10S,13S,14S)-17-(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 IDLLVISJDQZMHB-MIVUFTHUSA-N. The full InChI is InChI=1S/C27H38F2O6S/c1-4-8-26(33,34)25(36-20-7-11-35-22(20)32)10-6-16-17-13-19(28)18-12-15(30)5-9-23(18,2)27(17,29)21(31)14-24(16,25)3/h12,16-17,19-21,31,33-34H,4-11,13-14H2,1-3H3/t16-,17-,19?,20?,21?,23-,24-,25?,27+/m0/s1.

What are the key properties of 3-[[(8S,9S,10S,13S,14S)-17-(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)-17-(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 528.66 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8S,9S,10S,13S,14S)-17-(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 67657446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).