1-O-[(2α,3Beta,5Xi,9Xi,18Xi)-2,3,19-Trihydroxy-28-Oxours-12-En-28-Yl]-Beta-D-Glucopyranose

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Properties Simple | Detailed

Formula C36H34O10
IUPAC Name acetylene; formaldehyde; 3-[(3r)-5-[2-(2-hydroperoxy-4-oxo-cyclopenten-1-yl)ethynyl]-2-(3-hydroxyprop-2-ynyl)-4-oxaspiro[2.3]hex-5-en-6-yl]-2,4-dimethylene-5-[2-(oxiran-2-yl)ethynyl]cyclopentanone; prop-1-yne
Molecular Mass 626.649 g·mol−1
Heat of Formation 5199.4 ± 16.7 kJ·mol−1
Dipole Moment 10.13 ± 1.08 D
Volume 688.85 Å 3
Surface Area 491.77 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -2.37 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,4as,6as,6br,10r,11r,12ar)-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,6as,6br,10r,11r,12ar)-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,6as,6br,10r,11r,12ar)-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
  • acon1_000421
  • megxp0_000325
InChIKey MLKQAGPAYHTNQQ-UJKXLRNUSA-N
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