Products 1159613-27-0

CAS 1159613-27-0 is the registry number for Darunavir-O-Glucuronide. Offered by: Chemat Brand. Available pack sizes: on request.

Darunavir-O-Glucuronide
Chemat Brand
  • size: on request
  • Variants: 1
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Structural formula: {0} (CAS {1})

(2S,3S,4S,5R,6R)-6-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CAS 1159613-27-0) is a chemical compound with the molecular formula C33H45N3O13S and a molecular weight of 723.8 g/mol. IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. InChIKey: QZOVHLAWBUMQFG-XXNFXRIYSA-N.

Identity
Molecular formulaC33H45N3O13S
Molecular weight723.8 g/mol
IUPAC name(2S,3S,4S,5R,6R)-6-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKeyQZOVHLAWBUMQFG-XXNFXRIYSA-N
SMILESCC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)S(=O)(=O)C5=CC=C(C=C5)N

Computed by PubChem (NCBI)

Synonyms: Darunavir metabolite M20, Darunavir-O-Glucuronide, Darunavir O-|A-D-Glucuronide, Darunavir O-beta-D-glucuronide, 96%
Isomers (same molecular formula)
(2S,3S,4S,5R,6R)-6-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid C33H45N3O13S