Cholic Acid Glucuronide

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Properties Simple | Detailed

Formula C30H48O11
IUPAC Name (7r)-10-[2-(2-ethynyl-3-methylene-cyclobuten-1-yl)ethynyl]-6-methylene-9-(oxomethylene)-1,2,8-trioxadispiro[2.3.27.53]tetradeca-4,12-diyn-11-one; molecular oxygen
Molecular Mass 584.696 g·mol−1
Heat of Formation -2321.6 ± 16.7 kJ·mol−1
Dipole Moment 6.92 ± 1.08 D
Volume 696.81 Å 3
Surface Area 534.18 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy 3.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-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-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-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-3-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-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-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-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-3-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-17-[(2r)-5-hydroxy-5-oxopentan-2-yl]-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-trihydroxyoxane-2-carboxylic acid
InChIKey RBLDVEUUCHVWMW-SXYQVCRBSA-N
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