4-{(3E)-4-[4-(β-D-Glucopyranuronosyloxy)Phenyl]-3-Hexen-3-Yl}Phenyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C30H36O14
IUPAC Name (2s,3s,4s,5r,6s)-6-[4-[(e)-2-[4-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxyphenyl]-1-ethyl-but-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 620.598 g·mol−1
Heat of Formation -2342.4 ± 16.7 kJ·mol−1
Dipole Moment 1.24 ± 1.08 D
Volume 702.65 Å 3
Surface Area 572.32 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 0.12 ± eV
Point Group Symmetry C2
Synonyms
  • (2s,3s,4s,5r,6s)-6-[4-[(e)-2-[4-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxyphenyl]-1-ethyl-but-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[(e)-2-[4-[[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]phenyl]-1-ethylbut-1-enyl]phenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[(e)-4-[4-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxy-oxan-2-yl]oxyphenyl]hex-3-en-3-yl]phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[4-[(e)-4-[4-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]hex-3-en-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, (1,2-diethyl-1,2-ethenediyl)di-4,1-phenylene bis-, (e)-
  • diethylstilbestrol bisglucuronide
  • diethylstilbestrol diglucuronide
CAS Number(s)
  • 53915-13-2
InChIKey GLYFELVFXJPMLG-QNUMSDSXSA-N
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