(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-(trifluoromethoxy)phenyl]sulfonylpentanamide

C33H48F3NO4S — CID 122664839

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-(trifluoromethoxy)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(OC(F)(F)F)c4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H48F3NO4S/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)37-42(39,40)24-10-8-9-23(20-24)41-33(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
InChIKeyWWJQBCFFCZTUNS-IRSVETHPSA-N
MW611.81 g/mol
LogP8.49
Rot. Bonds8

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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfonylpentanamide (PubChem CID 122664839) has the molecular formula C33H48F3NO4S and a molecular weight of 611.81 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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfonylpentanamide
PubChem CID122664839
Molecular FormulaC33H48F3NO4S
Molecular Weight611.81 g/mol
Exact Mass611.33
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-(trifluoromethoxy)phenyl]sulfonylpentanamide
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(OC(F)(F)F)c4)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C33H48F3NO4S/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)37-42(39,40)24-10-8-9-23(20-24)41-33(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
InChIKeyWWJQBCFFCZTUNS-IRSVETHPSA-N
XLogP8.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trifluoromethoxy)phenyl]sulfonylpentanamide with MolForge

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Related Compounds

(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-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 122664796
(4R)-N-[2,6-bis(trifluoromethyl)phenyl]sulfonyl-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]pentanamide
CID 122664799
(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-(4-methoxyphenyl)sulfonylpentanamide
CID 122664870
(4R)-4-[(6S,10S,13R)-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]pentanoic acid
CID 146966944
1-[(3R)-3-[(3R,6S,9S,14S)-6-ethyl-3-hydroxy-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]-3-naphthalen-2-ylsulfonylurea
CID 145089933
(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 162468527
1-[(2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-3-hydroxy-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-naphthalen-2-ylsulfonylurea
CID 121446257
4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-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]-N-(3-fluorophenyl)sulfonylpentanamide
CID 166758581
3-(4-tert-butylphenyl)sulfonyl-1-[(3R)-3-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-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]-1-methylurea
CID 121446242
1-[(3R)-3-[(4S,5S,6S,10R,13R)-6-ethyl-4-fluoro-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]-3-(4-fluorophenyl)sulfonylurea
CID 166768144
[(2S)-2-[(3R,6S,8S,9S,13S,14S)-6-ethyl-3-hydroxy-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-(azetidin-1-yl)phenyl]sulfonylcarbamate
CID 145165156
(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

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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfonylpentanamide (CID 122664839) 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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfonylpentanamide is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)NS(=O)(=O)c4cccc(OC(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-(trifluoromethoxy)phenyl]sulfonylpentanamide?
The InChIKey is WWJQBCFFCZTUNS-IRSVETHPSA-N. The full InChI is InChI=1S/C33H48F3NO4S/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)37-42(39,40)24-10-8-9-23(20-24)41-33(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfonylpentanamide has a molecular weight of 611.81 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-(trifluoromethoxy)phenyl]sulfonylpentanamide is sourced from PubChem (CID 122664839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).