Aramchol
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-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
Molecular Identity
Aramchol
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-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
PubChem CID: 18738120
2D Structure
Properties
C44H79NO5
Molecular Formula
702.10
Molecular Weight
g/mol
701.5958
Exact Mass
Da
13.1
XLogP
Above Lipinski threshold
107
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
5
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Aramchol246529-22-6arachidyl amido cholanoic acidQE1Q24M65YDTXSID90179395(3beta,5beta,7alpha,12alpha)-7,12-dihydroxy-3-(icosanoylamino)cholan-24-oic acid(3beta,5beta,7alpha,12alpha)-7,12-Dihydroxy-3-[(1-oxoeicosyl)amino]cholan-24-oic acid(3beta,5beta,7alpha,12alpha)-7,12-Dihydroxy-3-((1-oxoeicosyl)amino)cholan-24-oic acidRefChem:559902DTXCID20101886(4R)-4-((1S,2S,5S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)pentanoic acidICOMIDOCHOLIC ACIDC20-FABACUNII-QE1Q24M65Y(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-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
Data from PubChem (NCBI)
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