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

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Properties Simple | Detailed

Formula C21H23NO9
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 433.409 g·mol−1
Heat of Formation -1427.4 ± 16.7 kJ·mol−1
Dipole Moment 2.26 ± 1.08 D
Volume 484.97 Å 3
Surface Area 414.04 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoyloxy]oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-[1-methyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]-1-oxoethoxy]-2-tetrahydropyrancarboxylic acid
  • beta-d-glucopyranuronic acid, 1-(1-methyl-5-(4-methylbenzoyl)-1h-pyrrole-2-acetate)
  • tolmetin glucuronide
CAS Number(s)
  • 71595-19-2
InChIKey MEFIGCPEYJZFFC-ZFORQUDYSA-N
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