(3α,5Beta)-17-Oxoandrostan-3-Yl Beta-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C25H38O8
IUPAC Name (2s,3s,4s,5r,6r)-6-[[(3r,5r,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trioxido-tetrahydropyran-3-ide-2-carboxylate
Molecular Mass 466.564 g·mol−1
Heat of Formation -1634.2 ± 16.7 kJ·mol−1
Dipole Moment 4.69 ± 1.08 D
Volume 558.66 Å 3
Surface Area 439.89 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,8r,9s,10s,13s,14s)-17-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 17-oxo-5beta-androstan-3alpha-yl beta-d-glucopyranosiduronic acid
  • 3alpha-hydroxy-5beta-androstan-17-one 3-d-glucuronide
  • 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid
  • 3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid
  • 3alpha-hydroxyetiocholan-17-one 3-glucuronide
  • etiocholan-3alpha-ol-17-one 3-glucuronide
  • etiocholan-3alpha-ol-17-one 3-glucuronoside
  • lmst05010014
CAS Number(s)
  • 3602-09-3
InChIKey VFUIRAVTUVCQTF-SDHZCXLISA-N
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