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

C35H60N2O5S — CID 145089941

IUPAC1-(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
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)C4CCC(C5CCC5)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H60N2O5S/c1-5-26-30-19-24(38)15-17-35(30,4)29-16-18-34(3)27(13-14-28(34)31(29)32(26)39)21(2)20-36-33(40)37-43(41,42)25-11-9-23(10-12-25)22-7-6-8-22/h21-32,38-39H,5-20H2,1-4H3,(H2,36,37,40)/t21-,23?,24-,25?,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
InChIKeyRLVICXUINLLYST-SMJNOPALSA-N
MW620.94 g/mol
LogP6.24
Rot. Bonds7

About 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

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 (PubChem CID 145089941) has the molecular formula C35H60N2O5S and a molecular weight of 620.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID145089941
Molecular FormulaC35H60N2O5S
Molecular Weight620.94 g/mol
Exact Mass620.42
IUPAC Name1-(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
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)C4CCC(C5CCC5)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H60N2O5S/c1-5-26-30-19-24(38)15-17-35(30,4)29-16-18-34(3)27(13-14-28(34)31(29)32(26)39)21(2)20-36-33(40)37-43(41,42)25-11-9-23(10-12-25)22-7-6-8-22/h21-32,38-39H,5-20H2,1-4H3,(H2,36,37,40)/t21-,23?,24-,25?,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
InChIKeyRLVICXUINLLYST-SMJNOPALSA-N
XLogP6.24
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.94
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-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
[(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
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
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-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 121369992
1-[(2S)-2-[(3R,6R,7R,8S,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]propyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
CID 145092513
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-[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,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-(5-phenylthiophen-2-yl)sulfonylurea
CID 121369756
(3S,5S,6R,7R,10S,13R,17R)-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]phenanthrene-3,7-diol
CID 130196889
1-[(3R)-3-[(3R,6R,7R,9S,10R,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-(1-hydroxy-2-methylpropan-2-yl)sulfonylurea
CID 121369798
(4R)-4-[(6R,7R,10S,13R)-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]pentanoic acid
CID 25217836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)C4CCC(C5CCC5)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is RLVICXUINLLYST-SMJNOPALSA-N. The full InChI is InChI=1S/C35H60N2O5S/c1-5-26-30-19-24(38)15-17-35(30,4)29-16-18-34(3)27(13-14-28(34)31(29)32(26)39)21(2)20-36-33(40)37-43(41,42)25-11-9-23(10-12-25)22-7-6-8-22/h21-32,38-39H,5-20H2,1-4H3,(H2,36,37,40)/t21-,23?,24-,25?,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 620.94 g/mol, XLogP of 6.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145089941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).