1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea

C33H58N2O4S — CID 145090007

IUPAC1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea
SMILESCC[C@H]1C[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)NC(=O)NS(=O)(=O)C4CCCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H58N2O4S/c1-6-23-19-26-28-13-12-27(32(28,4)17-15-29(26)33(5)16-14-24(36)20-30(23)33)21(2)18-22(3)34-31(37)35-40(38,39)25-10-8-7-9-11-25/h21-30,36H,6-20H2,1-5H3,(H2,34,35,37)/t21-,22+,23+,24-,26+,27-,28+,29?,30+,32-,33-/m1/s1
InChIKeyIXTMQCBVYIQTDV-NGTWRLNISA-N
MW578.90 g/mol
LogP7.02
Rot. Bonds7

About 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea

1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea (PubChem CID 145090007) has the molecular formula C33H58N2O4S and a molecular weight of 578.90 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea
PubChem CID145090007
Molecular FormulaC33H58N2O4S
Molecular Weight578.90 g/mol
Exact Mass578.41
IUPAC Name1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea
SMILESCC[C@H]1C[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)NC(=O)NS(=O)(=O)C4CCCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H58N2O4S/c1-6-23-19-26-28-13-12-27(32(28,4)17-15-29(26)33(5)16-14-24(36)20-30(23)33)21(2)18-22(3)34-31(37)35-40(38,39)25-10-8-7-9-11-25/h21-30,36H,6-20H2,1-5H3,(H2,34,35,37)/t21-,22+,23+,24-,26+,27-,28+,29?,30+,32-,33-/m1/s1
InChIKeyIXTMQCBVYIQTDV-NGTWRLNISA-N
XLogP7.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.90
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea with MolForge

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Related Compounds

(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
[(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] N-cyclohexylsulfonylcarbamate
CID 122596471
4-(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)pentanoic acid
CID 123414536
(3R)-3-[(3R,6S,10S,13R,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]butanenitrile
CID 144967401
(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
(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-methylpentanoic acid
CID 134268584
1-cyclopropylsulfonyl-3-[(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]urea
CID 121428884
[(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
(4R)-N-tert-butylsulfonyl-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 122664890
1-cyclopropylsulfonyl-3-[(4R)-4-[(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]pentyl]urea
CID 121373735
1-(4-cyclobutylcyclohexyl)sulfonyl-3-[(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]urea
CID 145089941
3-(3,6-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)butanoic acid
CID 14312276

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea?
The IUPAC name of 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea (CID 145090007) is 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea.
What is the SMILES notation for 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea?
The canonical SMILES for 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea is CC[C@H]1C[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)NC(=O)NS(=O)(=O)C4CCCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea?
The InChIKey is IXTMQCBVYIQTDV-NGTWRLNISA-N. The full InChI is InChI=1S/C33H58N2O4S/c1-6-23-19-26-28-13-12-27(32(28,4)17-15-29(26)33(5)16-14-24(36)20-30(23)33)21(2)18-22(3)34-31(37)35-40(38,39)25-10-8-7-9-11-25/h21-30,36H,6-20H2,1-5H3,(H2,34,35,37)/t21-,22+,23+,24-,26+,27-,28+,29?,30+,32-,33-/m1/s1.
What are the key properties of 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea?
1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea has a molecular weight of 578.90 g/mol, XLogP of 7.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-3-[(2S,4R)-4-[(3R,5S,6S,8S,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]pentan-2-yl]urea is sourced from PubChem (CID 145090007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).