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

C36H52N2O4S — CID 145089933

IUPAC1-[(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
SMILESCC[C@H]1CC2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C36H52N2O4S/c1-5-24-21-29-31-13-12-30(35(31,3)18-15-32(29)36(4)17-14-27(39)22-33(24)36)23(2)16-19-37-34(40)38-43(41,42)28-11-10-25-8-6-7-9-26(25)20-28/h6-11,20,23-24,27,29-33,39H,5,12-19,21-22H2,1-4H3,(H2,37,38,40)/t23-,24+,27-,29?,30?,31+,32+,33?,35?,36?/m1/s1
InChIKeyJLWYPWMKGPZFRP-GXTVJGCRSA-N
MW608.89 g/mol
LogP7.51
Rot. Bonds7

About 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

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 (PubChem CID 145089933) has the molecular formula C36H52N2O4S and a molecular weight of 608.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID145089933
Molecular FormulaC36H52N2O4S
Molecular Weight608.89 g/mol
Exact Mass608.36
IUPAC Name1-[(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
SMILESCC[C@H]1CC2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C36H52N2O4S/c1-5-24-21-29-31-13-12-30(35(31,3)18-15-32(29)36(4)17-14-27(39)22-33(24)36)23(2)16-19-37-34(40)38-43(41,42)28-11-10-25-8-6-7-9-26(25)20-28/h6-11,20,23-24,27,29-33,39H,5,12-19,21-22H2,1-4H3,(H2,37,38,40)/t23-,24+,27-,29?,30?,31+,32+,33?,35?,36?/m1/s1
InChIKeyJLWYPWMKGPZFRP-GXTVJGCRSA-N
XLogP7.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-(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
1-[(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]-3-(4-methylphenyl)sulfonylurea
CID 121369766
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
1-(4-tert-butylphenyl)sulfonyl-3-[(3R)-3-[(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]butyl]urea
CID 134576459
(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-[(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-methylsulfonylurea
CID 154973610
(3R,5S,6S,10S,13R)-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]phenanthren-3-ol
CID 138507188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CC2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.
What is the InChIKey of 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?
The InChIKey is JLWYPWMKGPZFRP-GXTVJGCRSA-N. The full InChI is InChI=1S/C36H52N2O4S/c1-5-24-21-29-31-13-12-30(35(31,3)18-15-32(29)36(4)17-14-27(39)22-33(24)36)23(2)16-19-37-34(40)38-43(41,42)28-11-10-25-8-6-7-9-26(25)20-28/h6-11,20,23-24,27,29-33,39H,5,12-19,21-22H2,1-4H3,(H2,37,38,40)/t23-,24+,27-,29?,30?,31+,32+,33?,35?,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 608.89 g/mol, XLogP of 7.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145089933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).