[(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate

C37H39F2NO8S — CID 87570202

About [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate

[(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate (PubChem CID 87570202) has the molecular formula C37H39F2NO8S and a molecular weight of 695.78 g/mol. Its IUPAC name is [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate.

Molecular Properties

• Compound Name: [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate
• PubChem CID: 87570202
• Molecular Formula: C37H39F2NO8S
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.24
• IUPAC Name: [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate
• SMILES: CN(C)C(=O)c1ccc(Oc2ccc(C(=O)O[C@]3(C(=O)SCF)CCC4C5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1O
• InChI: InChI=1S/C37H39F2NO8S/c1-34-15-13-23(41)17-22(34)7-12-28-27-14-16-36(33(46)49-20-38,35(27,2)19-30(43)37(28,34)39)48-32(45)21-5-8-24(9-6-21)47-25-10-11-26(29(42)18-25)31(44)40(3)4/h5-6,8-11,13,15,17-18,27-28,30,42-43H,7,12,14,16,19-20H2,1-4H3/t27?,28?,30-,34-,35-,36-,37?/m0/s1
• InChIKey: DKIWJAMCSPNBJA-NMTXMOBNSA-N
• XLogP: 6.34
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
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 [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate?

The IUPAC name of [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate (CID 87570202) is [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate.

What is the SMILES notation for [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate?

The canonical SMILES for [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate is CN(C)C(=O)c1ccc(Oc2ccc(C(=O)O[C@]3(C(=O)SCF)CCC4C5CCC6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1O.

What is the InChIKey of [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate?

The InChIKey is DKIWJAMCSPNBJA-NMTXMOBNSA-N. The full InChI is InChI=1S/C37H39F2NO8S/c1-34-15-13-23(41)17-22(34)7-12-28-27-14-16-36(33(46)49-20-38,35(27,2)19-30(43)37(28,34)39)48-32(45)21-5-8-24(9-6-21)47-25-10-11-26(29(42)18-25)31(44)40(3)4/h5-6,8-11,13,15,17-18,27-28,30,42-43H,7,12,14,16,19-20H2,1-4H3/t27?,28?,30-,34-,35-,36-,37?/m0/s1.

What are the key properties of [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate?

[(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate has a molecular weight of 695.78 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,11S,13S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-[4-(dimethylcarbamoyl)-3-hydroxyphenoxy]benzoate is sourced from PubChem (CID 87570202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).