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Chemical structure of 3β-Ursodeoxycholic acid

GC61987

3β-Ursodeoxycholic acid

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

3β-Ursodeoxycholic acid (Isoursodeoxycholic acid) is a bile acid

ChemicalCAS78919-26-3MW392.57FormulaC24H40O4
CAS number
78919-26-3
Molecular weight
392.57
Formula
C24H40O4
Solubility
DMSO ： 100 mg/mL (254·73 mM)
InChIKey
RUDATBOHQWOJDD-DNMBCGTGSA-N
Catalogue number
GC61987
Brand
GLPBIO
Computed properties PubChem CID 127601 · 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 127601), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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