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Chemical structure of Ursodiol

GC13363

Ursodiol

Also known as (4R)-4-[(3R,5S,7S,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

Ursodiol (UDCA) is a secondary bile acid derived from the 7α/β isomerization of the primary bile acid chenodeoxycholic acid (CDCA) by microorganisms· Ursodiol can be used in the study of various liver diseases and gastrointestinal diseases

ChemicalCAS128-13-2MW392.57FormulaC24H40O4
CAS number
128-13-2
Molecular weight
392.57
Formula
C24H40O4
Solubility
≥ 16mg/mL in DMSO
InChIKey
RUDATBOHQWOJDD-UZVSRGJWSA-N
Catalogue number
GC13363
Brand
GLPBIO
Computed properties PubChem CID 31401 · 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 31401), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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