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

C26H27F3O6S — CID 11533774

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

[(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 11533774) has the molecular formula C26H27F3O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-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,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• PubChem CID: 11533774
• Molecular Formula: C26H27F3O6S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.15
• IUPAC Name: [(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@](OC(=O)c4ccco4)(C(=O)SCF)[C@@]3(C)C[C@@H](O)[C@@]12F
• InChI: InChI=1S/C26H27F3O6S/c1-23-7-5-14(30)10-17(23)18(28)11-16-15-6-8-25(22(33)36-13-27,35-21(32)19-4-3-9-34-19)24(15,2)12-20(31)26(16,23)29/h3-5,7,9-10,15-16,18,20,31H,6,8,11-13H2,1-2H3/t15-,16-,18-,20+,23-,24-,25-,26-/m0/s1
• InChIKey: ABMFVWTYDQTYFZ-ZQWUVMEDSA-N
• XLogP: 4.68
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-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,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 11533774) is [(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-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,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-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,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@](OC(=O)c4ccco4)(C(=O)SCF)[C@@]3(C)C[C@@H](O)[C@@]12F.

What is the InChIKey of [(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The InChIKey is ABMFVWTYDQTYFZ-ZQWUVMEDSA-N. The full InChI is InChI=1S/C26H27F3O6S/c1-23-7-5-14(30)10-17(23)18(28)11-16-15-6-8-25(22(33)36-13-27,35-21(32)19-4-3-9-34-19)24(15,2)12-20(31)26(16,23)29/h3-5,7,9-10,15-16,18,20,31H,6,8,11-13H2,1-2H3/t15-,16-,18-,20+,23-,24-,25-,26-/m0/s1.

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

[(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 524.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 11533774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).