4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide

C34H36F5NO4S — CID 148506994

About 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide

4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 148506994) has the molecular formula C34H36F5NO4S and a molecular weight of 649.72 g/mol. Its IUPAC name is 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 148506994
• Molecular Formula: C34H36F5NO4S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.23
• IUPAC Name: 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(-c2ccc(C3CC4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C34)cc2)cc1
• InChI: InChI=1S/C34H36F5NO4S/c1-31-19-28(22-6-4-20(5-7-22)21-8-12-25(13-9-21)45(43,44)40(2)3)30-26-15-11-24(41)18-23(26)10-14-27(30)29(31)16-17-32(31,42)33(35,36)34(37,38)39/h4-9,12-13,18,27-29,42H,10-11,14-17,19H2,1-3H3/t27?,28?,29?,31?,32-/m0/s1
• InChIKey: MLTPCSZFUWPHJB-XDDVCMKCSA-N
• XLogP: 7.43
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide (CID 148506994) is 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2ccc(C3CC4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C34)cc2)cc1.

What is the InChIKey of 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is MLTPCSZFUWPHJB-XDDVCMKCSA-N. The full InChI is InChI=1S/C34H36F5NO4S/c1-31-19-28(22-6-4-20(5-7-22)21-8-12-25(13-9-21)45(43,44)40(2)3)30-26-15-11-24(41)18-23(26)10-14-27(30)29(31)16-17-32(31,42)33(35,36)34(37,38)39/h4-9,12-13,18,27-29,42H,10-11,14-17,19H2,1-3H3/t27?,28?,29?,31?,32-/m0/s1.

What are the key properties of 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 649.72 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 148506994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).