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

C34H50F3NO6S — CID 121328516

IUPAC(2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide
SMILESCC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)C[C@@H](C)C(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C34H50F3NO6S/c1-6-24-28-18-21(39)13-15-33(28,5)27-14-16-32(4)25(11-12-26(32)29(27)30(24)40)19(2)17-20(3)31(41)38-45(42,43)23-9-7-22(8-10-23)44-34(35,36)37/h7-10,19-21,24-30,39-40H,6,11-18H2,1-5H3,(H,38,41)/t19-,20-,21-,24-,25-,26+,27+,28?,29?,30?,32-,33+/m1/s1
InChIKeyMOCASOLIGXJLIL-LNMVRSBESA-N
MW657.84 g/mol
LogP6.68
Rot. Bonds8

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

(2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide (PubChem CID 121328516) has the molecular formula C34H50F3NO6S and a molecular weight of 657.84 g/mol. Its IUPAC name is (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide
PubChem CID121328516
Molecular FormulaC34H50F3NO6S
Molecular Weight657.84 g/mol
Exact Mass657.33
IUPAC Name(2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide
SMILESCC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)C[C@@H](C)C(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C34H50F3NO6S/c1-6-24-28-18-21(39)13-15-33(28,5)27-14-16-32(4)25(11-12-26(32)29(27)30(24)40)19(2)17-20(3)31(41)38-45(42,43)23-9-7-22(8-10-23)44-34(35,36)37/h7-10,19-21,24-30,39-40H,6,11-18H2,1-5H3,(H,38,41)/t19-,20-,21-,24-,25-,26+,27+,28?,29?,30?,32-,33+/m1/s1
InChIKeyMOCASOLIGXJLIL-LNMVRSBESA-N
XLogP6.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Related Compounds

1-[(2S)-2-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
CID 121369955
1-[(2S)-2-[(3R,6R,7R,8S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
CID 145092513
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-tert-butylphenyl)sulfonylcarbamate
CID 146221256
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate
CID 140899597
[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-methylphenyl)sulfonylcarbamate
CID 146221174
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-cyclohexylphenyl)sulfonylcarbamate
CID 122592823
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-pyridin-4-ylsulfonylcarbamate
CID 122592903
1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea
CID 121369972
1-[(4R)-4-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-3-naphthalen-2-ylsulfonylurea
CID 121425591
3-[(3R,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl sulfate
CID 140635047
3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl sulfate
CID 59766601
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130196889

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide?
The IUPAC name of (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide (CID 121328516) is (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide.
What is the SMILES notation for (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide?
The canonical SMILES for (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide is CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)C[C@@H](C)C(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide?
The InChIKey is MOCASOLIGXJLIL-LNMVRSBESA-N. The full InChI is InChI=1S/C34H50F3NO6S/c1-6-24-28-18-21(39)13-15-33(28,5)27-14-16-32(4)25(11-12-26(32)29(27)30(24)40)19(2)17-20(3)31(41)38-45(42,43)23-9-7-22(8-10-23)44-34(35,36)37/h7-10,19-21,24-30,39-40H,6,11-18H2,1-5H3,(H,38,41)/t19-,20-,21-,24-,25-,26+,27+,28?,29?,30?,32-,33+/m1/s1.
What are the key properties of (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide?
(2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide has a molecular weight of 657.84 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(3R,6R,7R,9S,10R,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpentanamide is sourced from PubChem (CID 121328516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).