Phenyl 4-C-[(1Z)-1-{4-[2-(Dimethylamino)Ethoxy]Phenyl}-2-Phenyl-1-Buten-1-Yl]-β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C32H37NO8
IUPAC Name ammonia; (2s,3s,4r,5r,6r)-3-[(1z,3e)-2,3-diethyl-1-(4-hydroxyphenyl)penta-1,3-dienyl]-3,4,5-trihydroxy-6-isopropoxy-tetrahydropyran-2-carboxylate
Molecular Mass 563.638 g·mol−1
Heat of Formation -1127.1 ± 16.7 kJ·mol−1
Dipole Moment 2.93 ± 1.08 D
Volume 672.59 Å 3
Surface Area 493.89 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r,6s)-3-[(z)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenyl-but-1-enyl]-3,4,5-trihydroxy-6-(phenoxy)oxane-2-carboxylic acid
  • (2s,3s,4r,5r,6s)-3-[(z)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenyl-but-1-enyl]-3,4,5-trihydroxy-6-(phenoxy)tetrahydropyran-2-carboxylic acid
  • (2s,3s,4r,5r,6s)-3-[(z)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenylbut-1-enyl]-3,4,5-trihydroxy-6-(phenoxy)-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4r,5r,6s)-3-[(z)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenylbut-1-enyl]-3,4,5-trihydroxy-6-(phenoxy)oxane-2-carboxylic acid
  • 4-htbg
  • 4-hydroxytamoxifen beta-glucuronide
CAS Number(s)
  • 128255-45-8
InChIKey SVFHAYXIYPCIFK-DKNZORBSSA-N
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