698358-10-0Diclofenac Acyl-Beta-D-glucuronide Allyl Ester

● Under Development

Catalogue No.:	VE0025096
CAS No.:	698358-10-0
Mol. Formula:	C23H23Cl2NO8
Mol. Weight:	512.34 g/mol

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Additional information on CAS 698358-10-0

Parent drug

Diclofenac

IUPAC Name

(2S,3S,4S,5R,6S)-allyl 6-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Pharmacopoeial Synonyms

N/A

Other Synonyms

Prop-2-en-1-yl 1-O-{[2-(2, 6-dichloroanilino)phenyl]acetyl}-beta-L-threo-hexopyranuronate; Allyl (3R, 5R, 6R)-6-(2-(2-((2, 6-dichlorophenyl)amino)phenyl)acetoxy)-3, 4, 5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Smiles

O=C(CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1)O[C@H](O[C@H](C(OCC=C)=O)[C@H]3O)[C@H](O)[C@H]3O

InChI

InChI=1S/C23H23Cl2NO8/c1-2-10-32-22(31)21-19(29)18(28)20(30)23(34-21)33-16(27)11-12-6-3-4-9-15(12)26-17-13(24)7-5-8-14(17)25/h2-9, 18-21, 23, 26, 28-30H, 1, 10-11H2/t18-, 19-, 20+, 21-, 23+/m0/s1

Description

Diclofenac Acyl-Beta-D-glucuronide Allyl Ester, CAS 698358-10-0, is a phase II conjugate derivative of diclofenac characterized by esterification of the glucuronide acyl moiety with an allyl group. With formula C23H23Cl2NO8 and molecular weight 512.34 g/mol, it is structurally relevant as a biotransformation-related impurity and potential marker of glucuronidation chemistry. Such acyl glucuronides may undergo rearrangement, hydrolysis, or transacylation, making them important in metabolite and impurity profiling. Quantification typically requires LC-MS/MS, often supported by high-resolution LC-MS and, where needed, NMR for structural confirmation.