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Chemical structure of Isochenodeoxycholic acid

GC69292

Isochenodeoxycholic acid

Also known as (4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-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

Isochenodeoxycholic acid (isoCDCA) is a human fecal bile acid· Isochenodeoxycholic acid has a cytoprotective effect on HepG2 cells against ethanol-induced damage· Isochenodeoxycholic acid is the main metabolite of orally administered ursodeoxycholic acid (UDCA)

ChemicalCAS566-24-5MW392.57FormulaC24H40O4
CAS number
566-24-5
Molecular weight
392.57
Formula
C24H40O4
InChIKey
RUDATBOHQWOJDD-JGFDLHJZSA-N
Catalogue number
GC69292
Brand
GLPBIO
Computed properties PubChem CID 164673 · XLogP 4.9 · TPSA 77.8 Ų · H-bond donors 3
XLogP
4.9
TPSA
77.8 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
28

SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C

Computed descriptors from PubChem (CID 164673), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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