(3β)-28-Hydroxy-23,28-Dioxoolean-12-En-3-Yl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C36H54O10
IUPAC Name 17-hydroperoxy-7,8,11,12-tetramethylene-bicyclo[13.4.0]nonadeca-2,5,9,13-tetrayne-16,18-dione; molecular oxygen; dihydrate
Molecular Mass 646.808 g·mol−1
Heat of Formation -2042.5 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 770.97 Å 3
Surface Area 557.97 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 0.44 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-8a-carboxy-4-methanoyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
InChIKey NUSHOJSYOLRGAX-ALBXZGMBSA-N
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