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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP036089

(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA

Formula: C48H74N7O20P3S-4  |  Mol. Weight: 1194.10 g/mol

IUPAC: (2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-N-[3-[2-[(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoyl]sulfanylethylimino]-3-oxidopropyl]butanimidate

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Overview

Molecular Formula C48H74N7O20P3S-4
Molecular Weight 1194.10 g/mol
Canonical SMILES CC(CCC=C(C)C(=O)SCCN=C(CCN=C(C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[O-])[O-])C4CCC5C4(C(CC6C5C(CC7C6(CCC(C7)O)C)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy