(2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide

C34H50F3NO3S — CID 122664815

IUPAC(2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)C[C@H](C)C(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C34H50F3NO3S/c1-6-23-20-26-29-15-14-27(33(29,5)18-16-30(26)32(4)17-8-7-9-28(23)32)21(2)19-22(3)31(39)38-42(40,41)25-12-10-24(11-13-25)34(35,36)37/h10-13,21-23,26-30H,6-9,14-20H2,1-5H3,(H,38,39)/t21-,22+,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1
InChIKeyQJRJSEQVVXXSPE-BIAQZFTQSA-N
MW609.84 g/mol
LogP8.86
Rot. Bonds7

About (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide

(2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide (PubChem CID 122664815) has the molecular formula C34H50F3NO3S and a molecular weight of 609.84 g/mol. Its IUPAC name is (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
PubChem CID122664815
Molecular FormulaC34H50F3NO3S
Molecular Weight609.84 g/mol
Exact Mass609.35
IUPAC Name(2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)C[C@H](C)C(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C34H50F3NO3S/c1-6-23-20-26-29-15-14-27(33(29,5)18-16-30(26)32(4)17-8-7-9-28(23)32)21(2)19-22(3)31(39)38-42(40,41)25-12-10-24(11-13-25)34(35,36)37/h10-13,21-23,26-30H,6-9,14-20H2,1-5H3,(H,38,39)/t21-,22+,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1
InChIKeyQJRJSEQVVXXSPE-BIAQZFTQSA-N
XLogP8.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The IUPAC name of (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide (CID 122664815) is (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide.
What is the SMILES notation for (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The canonical SMILES for (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)C[C@H](C)C(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The InChIKey is QJRJSEQVVXXSPE-BIAQZFTQSA-N. The full InChI is InChI=1S/C34H50F3NO3S/c1-6-23-20-26-29-15-14-27(33(29,5)18-16-30(26)32(4)17-8-7-9-28(23)32)21(2)19-22(3)31(39)38-42(40,41)25-12-10-24(11-13-25)34(35,36)37/h10-13,21-23,26-30H,6-9,14-20H2,1-5H3,(H,38,39)/t21-,22+,23+,26?,27-,28+,29?,30?,32+,33-/m1/s1.
What are the key properties of (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
(2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide has a molecular weight of 609.84 g/mol, XLogP of 8.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,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]-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide is sourced from PubChem (CID 122664815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).