1-O-[(2α,3Beta)-2,3,19-Trihydroxy-28-Oxours-12-En-28-Yl]-Beta-D-Glucopyranose

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Properties Simple | Detailed

Formula C36H32O10
IUPAC Name [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Mass 624.633 g·mol−1
Heat of Formation -2143.2 ± 16.7 kJ·mol−1
Dipole Moment 5.75 ± 1.08 D
Volume 777.25 Å 3
Surface Area 553.68 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy 0.96 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester
  • (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
  • [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
InChIKey MLKQAGPAYHTNQQ-BRDPIYJESA-N
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