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

C31H30F2O8S — CID 89311472

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

[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 89311472) has the molecular formula C31H30F2O8S and a molecular weight of 600.64 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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: [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• PubChem CID: 89311472
• Molecular Formula: C31H30F2O8S
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.16
• IUPAC Name: [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• SMILES: CC1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SC(=O)c1ccco1
• InChI: InChI=1S/C31H30F2O8S/c1-16-12-18-19-14-21(32)20-13-17(34)8-9-28(20,2)30(19,33)24(35)15-29(18,3)31(16,41-25(36)22-6-4-10-39-22)27(38)42-26(37)23-7-5-11-40-23/h4-11,13,16,18-19,21,24,35H,12,14-15H2,1-3H3/t16?,18?,19?,21-,24-,28-,29-,30-,31-/m0/s1
• InChIKey: IDGOYTOOZUPXJS-ZVJPHIEDSA-N
• XLogP: 5.43
• TPSA: 124.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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 [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 89311472) is [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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 [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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 [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SC(=O)c1ccco1.

What is the InChIKey of [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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 IDGOYTOOZUPXJS-ZVJPHIEDSA-N. The full InChI is InChI=1S/C31H30F2O8S/c1-16-12-18-19-14-21(32)20-13-17(34)8-9-28(20,2)30(19,33)24(35)15-29(18,3)31(16,41-25(36)22-6-4-10-39-22)27(38)42-26(37)23-7-5-11-40-23/h4-11,13,16,18-19,21,24,35H,12,14-15H2,1-3H3/t16?,18?,19?,21-,24-,28-,29-,30-,31-/m0/s1.

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

[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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 600.64 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-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 89311472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).