4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide

C28H32F5NO4S — CID 123255624

IUPAC4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc([C@@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H32F5NO4S/c1-25-15-22(16-4-8-19(9-5-16)39(37,38)34(2)3)24-20-11-7-18(35)14-17(20)6-10-21(24)23(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,8-9,14,21-23,36H,6-7,10-13,15H2,1-3H3/t21?,22-,23?,25-,26-/m0/s1
InChIKeyCQOAINFSBQXPGE-APXUFPSJSA-N
MW573.62 g/mol
LogP5.77
Rot. Bonds4

About 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide

4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide (PubChem CID 123255624) has the molecular formula C28H32F5NO4S and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide
PubChem CID123255624
Molecular FormulaC28H32F5NO4S
Molecular Weight573.62 g/mol
Exact Mass573.20
IUPAC Name4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc([C@@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H32F5NO4S/c1-25-15-22(16-4-8-19(9-5-16)39(37,38)34(2)3)24-20-11-7-18(35)14-17(20)6-10-21(24)23(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,8-9,14,21-23,36H,6-7,10-13,15H2,1-3H3/t21?,22-,23?,25-,26-/m0/s1
InChIKeyCQOAINFSBQXPGE-APXUFPSJSA-N
XLogP5.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide (CID 123255624) is 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc([C@@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CQOAINFSBQXPGE-APXUFPSJSA-N. The full InChI is InChI=1S/C28H32F5NO4S/c1-25-15-22(16-4-8-19(9-5-16)39(37,38)34(2)3)24-20-11-7-18(35)14-17(20)6-10-21(24)23(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,8-9,14,21-23,36H,6-7,10-13,15H2,1-3H3/t21?,22-,23?,25-,26-/m0/s1.
What are the key properties of 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide?
4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide has a molecular weight of 573.62 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11S,13S,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]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 123255624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).