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

C35H50N2O4S — CID 121446257

IUPAC1-[(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
SMILESCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H50N2O4S/c1-5-23-19-28-30-13-12-29(34(30,3)17-15-31(28)35(4)16-14-26(38)20-32(23)35)22(2)21-36-33(39)37-42(40,41)27-11-10-24-8-6-7-9-25(24)18-27/h6-11,18,22-23,26,28-32,38H,5,12-17,19-21H2,1-4H3,(H2,36,37,39)/t22-,23+,26-,28+,29-,30+,31+,32+,34-,35-/m1/s1
InChIKeyFDFKWUQUJFOANW-HXXSIONFSA-N
MW594.86 g/mol
LogP7.12
Rot. Bonds6

About 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

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 (PubChem CID 121446257) has the molecular formula C35H50N2O4S and a molecular weight of 594.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID121446257
Molecular FormulaC35H50N2O4S
Molecular Weight594.86 g/mol
Exact Mass594.35
IUPAC Name1-[(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
SMILESCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H50N2O4S/c1-5-23-19-28-30-13-12-29(34(30,3)17-15-31(28)35(4)16-14-26(38)20-32(23)35)22(2)21-36-33(39)37-42(40,41)27-11-10-24-8-6-7-9-25(24)18-27/h6-11,18,22-23,26,28-32,38H,5,12-17,19-21H2,1-4H3,(H2,36,37,39)/t22-,23+,26-,28+,29-,30+,31+,32+,34-,35-/m1/s1
InChIKeyFDFKWUQUJFOANW-HXXSIONFSA-N
XLogP7.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1-[(3R)-3-[(3R,6R,7R,9S,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]butyl]-3-naphthalen-2-ylsulfonylurea
CID 145089906
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
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-[(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-(benzenesulfonyl)-3-[(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]urea
CID 166768138
(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-[(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-methylphenyl)sulfonylpentanamide
CID 122664792
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
1-[(3R)-3-[(1S,2R,5R,7S,8R,11R,12S,15R,16R)-8-ethyl-5,9-dihydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]butyl]-3-(trifluoromethylsulfonyl)urea
CID 145092472
(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
(3S,5S,6R,10S,13R,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118549246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is FDFKWUQUJFOANW-HXXSIONFSA-N. The full InChI is InChI=1S/C35H50N2O4S/c1-5-23-19-28-30-13-12-29(34(30,3)17-15-31(28)35(4)16-14-26(38)20-32(23)35)22(2)21-36-33(39)37-42(40,41)27-11-10-24-8-6-7-9-25(24)18-27/h6-11,18,22-23,26,28-32,38H,5,12-17,19-21H2,1-4H3,(H2,36,37,39)/t22-,23+,26-,28+,29-,30+,31+,32+,34-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.86 g/mol, XLogP of 7.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121446257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).