(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide

C31H44F3NO3S — CID 122664821

IUPAC(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESC[C@H](CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H44F3NO3S/c1-20(7-16-28(36)35-39(37,38)23-11-8-22(9-12-23)31(32,33)34)25-14-15-26-24-13-10-21-6-4-5-18-29(21,2)27(24)17-19-30(25,26)3/h8-9,11-12,20-21,24-27H,4-7,10,13-19H2,1-3H3,(H,35,36)/t20-,21+,24?,25-,26?,27?,29+,30-/m1/s1
InChIKeyAVZFVJUCNQIAAH-MPEGUVCASA-N
MW567.76 g/mol
LogP7.98
Rot. Bonds6

About (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide

(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide (PubChem CID 122664821) has the molecular formula C31H44F3NO3S and a molecular weight of 567.76 g/mol. Its IUPAC name is (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
PubChem CID122664821
Molecular FormulaC31H44F3NO3S
Molecular Weight567.76 g/mol
Exact Mass567.30
IUPAC Name(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESC[C@H](CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C31H44F3NO3S/c1-20(7-16-28(36)35-39(37,38)23-11-8-22(9-12-23)31(32,33)34)25-14-15-26-24-13-10-21-6-4-5-18-29(21,2)27(24)17-19-30(25,26)3/h8-9,11-12,20-21,24-27H,4-7,10,13-19H2,1-3H3,(H,35,36)/t20-,21+,24?,25-,26?,27?,29+,30-/m1/s1
InChIKeyAVZFVJUCNQIAAH-MPEGUVCASA-N
XLogP7.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The IUPAC name of (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide (CID 122664821) is (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide.
What is the SMILES notation for (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The canonical SMILES for (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide is C[C@H](CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The InChIKey is AVZFVJUCNQIAAH-MPEGUVCASA-N. The full InChI is InChI=1S/C31H44F3NO3S/c1-20(7-16-28(36)35-39(37,38)23-11-8-22(9-12-23)31(32,33)34)25-14-15-26-24-13-10-21-6-4-5-18-29(21,2)27(24)17-19-30(25,26)3/h8-9,11-12,20-21,24-27H,4-7,10,13-19H2,1-3H3,(H,35,36)/t20-,21+,24?,25-,26?,27?,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide has a molecular weight of 567.76 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide is sourced from PubChem (CID 122664821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).