1-O-{[5-(4-Chlorobenzoyl)-1,4-Dimethyl-1H-Pyrrol-2-Yl]Acetyl}-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C21H22ClNO9
IUPAC Name (2s,3s,4s,5r,6s)-6-[2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 467.854 g·mol−1
Heat of Formation -1461.9 ± 16.7 kJ·mol−1
Dipole Moment 4.82 ± 1.08 D
Volume 509.37 Å 3
Surface Area 422.84 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoyloxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[5-[(4-chlorophenyl)-oxomethyl]-1,4-dimethyl-2-pyrrolyl]-1-oxoethoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • beta-d-glucopyranuronic acid, 1-(5-(4-chlorobenzoyl)-1,4-dimethyl-1h-pyrrole-2-acetate)
  • zomepirac glucuronide
CAS Number(s)
  • 75871-31-7
InChIKey FNGKIZYZSHHXJZ-ZFORQUDYSA-N
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