2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea

C24H42N2O2 — CID 145092437

IUPAC2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea
SMILESCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(CCNC(N)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C24H42N2O2/c1-4-15-13-18-19-6-5-16(9-12-26-22(25)28)23(19,2)11-8-20(18)24(3)10-7-17(27)14-21(15)24/h15-21,27H,4-14H2,1-3H3,(H3,25,26,28)/t15-,16?,17+,18-,19-,20-,21-,23+,24+/m0/s1
InChIKeyBADDBOUVZYIRBF-HBLXXWJHSA-N
MW390.61 g/mol
LogP4.70
Rot. Bonds4

About 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea

2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea (PubChem CID 145092437) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea.

Molecular Properties

Compound Name2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea
PubChem CID145092437
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC Name2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea
SMILESCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(CCNC(N)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C24H42N2O2/c1-4-15-13-18-19-6-5-16(9-12-26-22(25)28)23(19,2)11-8-20(18)24(3)10-7-17(27)14-21(15)24/h15-21,27H,4-14H2,1-3H3,(H3,25,26,28)/t15-,16?,17+,18-,19-,20-,21-,23+,24+/m0/s1
InChIKeyBADDBOUVZYIRBF-HBLXXWJHSA-N
XLogP4.70
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea with MolForge

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Related Compounds

6-ethyl-17-(4-hydroxybutyl)-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 144967358
1-[3-[(3R,6S,9S,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-(trifluoromethylsulfanyl)urea
CID 145090022
(E)-3-[(3R,6S,9S,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]prop-1-ene-1-sulfinamide
CID 145090246
(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
3-[(6S)-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-methylpropan-1-amine
CID 154973667
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,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 154685091
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]propyl N-(2-cyclopropylethyl)carbamate
CID 146221195
dimethyl 2-[2-[(6R)-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]propanedioate
CID 166647710
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea?
The IUPAC name of 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea (CID 145092437) is 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea.
What is the SMILES notation for 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea?
The canonical SMILES for 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea is CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(CCNC(N)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea?
The InChIKey is BADDBOUVZYIRBF-HBLXXWJHSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-4-15-13-18-19-6-5-16(9-12-26-22(25)28)23(19,2)11-8-20(18)24(3)10-7-17(27)14-21(15)24/h15-21,27H,4-14H2,1-3H3,(H3,25,26,28)/t15-,16?,17+,18-,19-,20-,21-,23+,24+/m0/s1.
What are the key properties of 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea?
2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea has a molecular weight of 390.61 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,6S,8S,9S,10S,13R,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]ethylurea is sourced from PubChem (CID 145092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).