(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide

C33H48F3NO3S — CID 122664837

IUPAC(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(C(F)(F)F)c4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H48F3NO3S/c1-5-22-19-25-28-14-13-26(32(28,4)18-16-29(25)31(3)17-7-6-11-27(22)31)21(2)12-15-30(38)37-41(39,40)24-10-8-9-23(20-24)33(34,35)36/h8-10,20-22,25-29H,5-7,11-19H2,1-4H3,(H,37,38)/t21-,22+,25?,26-,27+,28?,29?,31+,32-/m1/s1
InChIKeySXIYPKUYVLCSMR-IRSVETHPSA-N
MW595.81 g/mol
LogP8.61
Rot. Bonds7

About (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide

(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide (PubChem CID 122664837) has the molecular formula C33H48F3NO3S and a molecular weight of 595.81 g/mol. Its IUPAC name is (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
PubChem CID122664837
Molecular FormulaC33H48F3NO3S
Molecular Weight595.81 g/mol
Exact Mass595.33
IUPAC Name(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(C(F)(F)F)c4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H48F3NO3S/c1-5-22-19-25-28-14-13-26(32(28,4)18-16-29(25)31(3)17-7-6-11-27(22)31)21(2)12-15-30(38)37-41(39,40)24-10-8-9-23(20-24)33(34,35)36/h8-10,20-22,25-29H,5-7,11-19H2,1-4H3,(H,37,38)/t21-,22+,25?,26-,27+,28?,29?,31+,32-/m1/s1
InChIKeySXIYPKUYVLCSMR-IRSVETHPSA-N
XLogP8.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
The IUPAC name of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide (CID 122664837) is (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide.
What is the SMILES notation for (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
The canonical SMILES for (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(C(F)(F)F)c4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
The InChIKey is SXIYPKUYVLCSMR-IRSVETHPSA-N. The full InChI is InChI=1S/C33H48F3NO3S/c1-5-22-19-25-28-14-13-26(32(28,4)18-16-29(25)31(3)17-7-6-11-27(22)31)21(2)12-15-30(38)37-41(39,40)24-10-8-9-23(20-24)33(34,35)36/h8-10,20-22,25-29H,5-7,11-19H2,1-4H3,(H,37,38)/t21-,22+,25?,26-,27+,28?,29?,31+,32-/m1/s1.
What are the key properties of (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide?
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide has a molecular weight of 595.81 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-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-[3-(trifluoromethyl)phenyl]sulfonylpentanamide is sourced from PubChem (CID 122664837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).