(3β,18Alpha)-28-Hydroxy-23,28-Dioxoolean-12-En-3-Yl Alpha-D-Galactopyranosiduronic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C36H54O10
IUPAC Name (2s,3r,4s,5r,6s)-6-[[(3s,4s,4ar,6ar,6bs,8as,12ar,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
Molecular Mass 646.808 g·mol−1
Heat of Formation -2066.0 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 771.26 Å 3
Surface Area 546.87 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,4s,5r,6s)-6-[[(3s,4s,4ar,6ar,6bs,8as,12ar,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,3r,4s,5r,6s)-6-[[(3s,4s,4ar,6ar,6bs,8as,12ar,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,3r,4s,5r,6s)-6-[[(3s,4s,4ar,6ar,6bs,8as,12ar,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
  • (3beta,5xi,9xi,18xi)-28-hydroxy-23,28-dioxoolean-12-en-3-yl hexopyranosiduronic acid
  • 6-(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-yloxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid
  • gypsogenin 3-o-glucuronide
  • olean-12-en-28-oic acid, 3-(hexopyranuronosyloxy)-23-oxo-, (3beta,5xi,9xi,18xi)-
  • vaccarosid
CAS Number(s)
  • 105762-16-1
InChIKey NUSHOJSYOLRGAX-MNUGVRNGSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O