(3α,5Beta,6α)-3,24-Dihydroxy-24-Oxocholan-6-Yl Beta-D-Glucopyranosiduronic Acid

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Formula C30H48O10
IUPAC Name (2s,3s,4s,5r,6r)-6-[[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-17-[(1r)-3-carboxy-1-methyl-propyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 568.696 g·mol−1
Heat of Formation -2133.8 ± 16.7 kJ·mol−1
Dipole Moment 2.48 ± 1.08 D
Volume 689.15 Å 3
Surface Area 525.94 Å 2
HOMO Energy -10.02 ± 0.55 eV
LUMO Energy 0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3-hydroxy-17-[(1r)-4-hydroxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3-hydroxy-17-[(1r)-4-hydroxy-1-methyl-4-oxobutyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3-hydroxy-17-[(1r)-4-hydroxy-4-keto-1-methyl-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3-hydroxy-17-[(2r)-5-hydroxy-5-oxo-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]oxane-2-carboxylic acid
  • hdc-6-og
  • hyodeoxycholate-6-o-glucuronide
CAS Number(s)
  • 76060-17-8
InChIKey MAXKTGFGXCXJFY-HHUAQUJWSA-N
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