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Chemical structure of 3-Oxo-4,6-choladien-24-oic acid

GC62797

3-Oxo-4,6-choladien-24-oic acid

Also known as (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

3-Oxo-4,6-choladien-24-oic acid is an endogenous metabolite

ChemicalCAS88179-71-9MW370.52FormulaC24H34O3
CAS number
88179-71-9
Molecular weight
370.52
Formula
C24H34O3
Solubility
DMSO ： 25 mg/mL (67·47 mM; Need ultrasonic)
InChIKey
CREVIXFSUWYGRJ-IHMUCKAYSA-N
Catalogue number
GC62797
Brand
GLPBIO
Computed properties PubChem CID 5283992 · XLogP 5.2 · TPSA 54.4 Ų · H-bond donors 1
XLogP
5.2
TPSA
54.4 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
27

SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C

Computed descriptors from PubChem (CID 5283992), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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