(3α,5α,17Beta)-17-Hydroxyandrostan-3-Yl Beta-D-Glucopyranuronate

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Properties Simple | Detailed

Formula C25H34O8
IUPAC Name [(3r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] (2s)-2-(2,3-dioxopropanoyloxy)-3-oxo-propanoate
Molecular Mass 462.533 g·mol−1
Heat of Formation -1684.0 ± 16.7 kJ·mol−1
Dipole Moment 1.92 ± 1.08 D
Volume 558.45 Å 3
Surface Area 426.03 Å 2
HOMO Energy -10.12 ± 0.55 eV
LUMO Energy 3.65 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid [(3r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • (2s,3s,4s,5r,6r)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid [(3r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • 3,17-androstanediol glucuronide
  • 3-alpha-androstanediol glucuronide
  • 3-hydroxyandrostan-17-yl-glucopyranosiduronic acid
  • 3alpha-diol g
  • 5-alpha-androstane-3alpha,17beta-diol glucuronide
  • [(3r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] (2s,3s,4s,5r,6r)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
  • [(3r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] (2s,3s,4s,5r,6r)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylate
  • androstane-3,17-diol glucuronide
  • beta-d-glucopyranuronic acid, monoglycoside with (3alpha,5alpha,17beta)-androstane-3,17-diol
CAS Number(s)
  • 27195-25-1
InChIKey TWDCYBTXSUNASK-WGGIPMEBSA-N
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