[6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

C35H40F2O9S — CID 123646077

About [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

[6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 123646077) has the molecular formula C35H40F2O9S and a molecular weight of 674.76 g/mol. Its IUPAC name is [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• PubChem CID: 123646077
• Molecular Formula: C35H40F2O9S
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.24
• IUPAC Name: [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• SMILES: CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCC#CCOC(=O)CC(C)(C)O
• InChI: InChI=1S/C35H40F2O9S/c1-20-15-22-23-17-25(36)24-16-21(38)10-11-32(24,4)34(23,37)27(39)18-33(22,5)35(20,46-29(41)26-9-8-13-44-26)30(42)47-14-7-6-12-45-28(40)19-31(2,3)43/h8-11,13,16,20,22-23,25,27,39,43H,12,14-15,17-19H2,1-5H3
• InChIKey: VDLVIZTYMHRLRB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The IUPAC name of [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 123646077) is [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

What is the SMILES notation for [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The canonical SMILES for [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCC#CCOC(=O)CC(C)(C)O.

What is the InChIKey of [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The InChIKey is VDLVIZTYMHRLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2O9S/c1-20-15-22-23-17-25(36)24-16-21(38)10-11-32(24,4)34(23,37)27(39)18-33(22,5)35(20,46-29(41)26-9-8-13-44-26)30(42)47-14-7-6-12-45-28(40)19-31(2,3)43/h8-11,13,16,20,22-23,25,27,39,43H,12,14-15,17-19H2,1-5H3.

What are the key properties of [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

[6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 674.76 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6,9-difluoro-11-hydroxy-17-[4-(3-hydroxy-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 123646077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).