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Chemical structure of Celecoxib Carboxylic Acid Acyl-β-D-Glucuronide

GC43225

Celecoxib Carboxylic Acid Acyl-β-D-Glucuronide

Also known as (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyoxane-2-carboxylic acid

Celecoxib carboxylic acid acyl-β-D-glucuronide is a phase II metabolite of celecoxib

ChemicalCAS264236-79-5MW587.5FormulaC23H20F3N3O10S
CAS number
264236-79-5
Molecular weight
587.5
Formula
C23H20F3N3O10S
Solubility
Soluble in DMSO
InChIKey
ZSTBSABHKHAHNU-QUXXCFOZSA-N
Catalogue number
GC43225
Brand
GLPBIO
Computed properties PubChem CID 10415951 · XLogP 1 · TPSA 220 Ų · H-bond donors 5
XLogP
1
TPSA
220 Ų
H-bond donors
5
H-bond acceptors
15
Rotatable bonds
7
Heavy atoms
40

SMILES C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

Computed descriptors from PubChem (CID 10415951), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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