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

C34H37F3O8S — CID 24771884

About [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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 24771884) has the molecular formula C34H37F3O8S and a molecular weight of 662.72 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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: 24771884
• Molecular Formula: C34H37F3O8S
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.22
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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: C[C@@H]1C[C@H]2[C@@H]3C[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)SCC#CCOC(=O)C(C)(C)F
• InChI: InChI=1S/C34H37F3O8S/c1-19-15-21-22-17-24(35)23-16-20(38)10-11-31(23,4)33(22,37)26(39)18-32(21,5)34(19,45-27(40)25-9-8-13-43-25)29(42)46-14-7-6-12-44-28(41)30(2,3)36/h8-11,13,16,19,21-22,24,26,39H,12,14-15,17-18H2,1-5H3/t19-,21+,22+,24+,26+,31+,32+,33+,34+/m1/s1
• InChIKey: DFNSSWFIEVVRQZ-ULLVFBRVSA-N
• XLogP: 5.29
• TPSA: 120.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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 24771884) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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 C[C@@H]1C[C@H]2[C@@H]3C[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)SCC#CCOC(=O)C(C)(C)F.

What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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 DFNSSWFIEVVRQZ-ULLVFBRVSA-N. The full InChI is InChI=1S/C34H37F3O8S/c1-19-15-21-22-17-24(35)23-16-20(38)10-11-31(23,4)33(22,37)26(39)18-32(21,5)34(19,45-27(40)25-9-8-13-43-25)29(42)46-14-7-6-12-44-28(41)30(2,3)36/h8-11,13,16,19,21-22,24,26,39H,12,14-15,17-18H2,1-5H3/t19-,21+,22+,24+,26+,31+,32+,33+,34+/m1/s1.

What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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 662.72 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-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 24771884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).