(3α,5Beta,20S)-20-Hydroxypregnan-3-Yl Beta-D-Glucopyranosiduronic Acid

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Formula C27H44O8
IUPAC Name (2s,3s,4s,5r,6s)-6-[[(3r,5r,8r,9s,10s,13s,14s,17s)-17-[(1s)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trioxido-tetrahydropyran-2,3,4-triide-2-carboxylate
Molecular Mass 496.633 g·mol−1
Heat of Formation -1728.2 ± 16.7 kJ·mol−1
Dipole Moment 3.72 ± 1.08 D
Volume 609.08 Å 3
Surface Area 472.95 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 3.42 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,8r,9s,10s,13s,14s,17s)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,8r,9s,10s,13s,14s,17s)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,8r,9s,10s,13s,14s,17s)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
  • 20alpha-hydroxy-5beta-pregnan-3alpha-yl-beta-d-glucopyranosiduronic acid
  • 5beta-pregnane-3alpha,20alpha-diol-3alpha-glucuronide
  • beta-d-glucopyranosiduronic acid, (3alpha,5beta,20s)-20-hydroxypregnan-3-yl
  • pregnanediol-3 alpha-glucuronide
  • pregnanediol-3-glucuronide
  • pregnanediol-3alpha-glucuronide
CAS Number(s)
  • 1852-49-9
InChIKey ZFFFJLDTCLJDHL-JQYCEVDMSA-N
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