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

C27H48N2O5S — CID 154973610

IUPAC1-[(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
SMILESCC[C@H]1C(O)C2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(C)(=O)=O)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C27H48N2O5S/c1-6-18-22-15-17(30)9-12-27(22,4)21-10-13-26(3)19(7-8-20(26)23(21)24(18)31)16(2)11-14-28-25(32)29-35(5,33)34/h16-24,30-31H,6-15H2,1-5H3,(H2,28,29,32)/t16-,17-,18-,19?,20+,21+,22?,23?,24?,26?,27?/m1/s1
InChIKeyZLHNMRQDPQYGFT-PHSUNGFTSA-N
MW512.76 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 154973610) has the molecular formula C27H48N2O5S and a molecular weight of 512.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID154973610
Molecular FormulaC27H48N2O5S
Molecular Weight512.76 g/mol
Exact Mass512.33
IUPAC Name1-[(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
SMILESCC[C@H]1C(O)C2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(C)(=O)=O)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C27H48N2O5S/c1-6-18-22-15-17(30)9-12-27(22,4)21-10-13-26(3)19(7-8-20(26)23(21)24(18)31)16(2)11-14-28-25(32)29-35(5,33)34/h16-24,30-31H,6-15H2,1-5H3,(H2,28,29,32)/t16-,17-,18-,19?,20+,21+,22?,23?,24?,26?,27?/m1/s1
InChIKeyZLHNMRQDPQYGFT-PHSUNGFTSA-N
XLogP3.90
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
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-[(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-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-[(3R)-3-[(3R,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 138749122
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
[(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 121369761
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
1-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-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 139208778
1-[(3R)-3-[(3R,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-(1,3-thiazol-2-ylsulfonyl)urea
CID 138749127
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
2-adamantyl N-[3-[(3R,5S,6R,7R,10S,13R,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]carbamate
CID 145177878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1C(O)C2[C@H](CCC3(C)C([C@H](C)CCNC(=O)NS(C)(=O)=O)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.
What is the InChIKey of 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?
The InChIKey is ZLHNMRQDPQYGFT-PHSUNGFTSA-N. The full InChI is InChI=1S/C27H48N2O5S/c1-6-18-22-15-17(30)9-12-27(22,4)21-10-13-26(3)19(7-8-20(26)23(21)24(18)31)16(2)11-14-28-25(32)29-35(5,33)34/h16-24,30-31H,6-15H2,1-5H3,(H2,28,29,32)/t16-,17-,18-,19?,20+,21+,22?,23?,24?,26?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.76 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154973610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).