(2S,4Ar,6As,7R,9S,10R,10Ar,10Bs)-2-(3-Furyl)-7-(β-D-Glucopyranosyloxy)-10B-Methyl-4-Oxododecahydro-2H-Benzo[F]Isochromene-9,10-Diyl Diacetate

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Properties Simple | Detailed

Formula C28H38O13
IUPAC Name (4ar)-2-prop-1-ynyl-4a,6a-dihydrobenzo[2,3]cyclohepta[2,6-d]pyran-4,9,10-trione; ethanol; formaldehyde; tetrahydropyran-2,3,4,5,6-pentone
Molecular Mass 582.594 g·mol−1
Heat of Formation -2389.1 ± 16.7 kJ·mol−1
Dipole Moment 7.72 ± 1.08 D
Volume 653.1 Å 3
Surface Area 450.18 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy 3.00 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,4ar,6as,7r,9s,10r,10ar,10bs)-9-acetoxy-2-(3-furyl)-10b-methyl-4-oxo-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1h-benzo[f]isochromen-10-yl] acetate
  • [(2s,4ar,6as,7r,9s,10r,10ar,10bs)-9-acetyloxy-2-furan-3-yl-10b-methyl-4-oxo-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1h-benzo[f]isochromen-10-yl] acetate
  • [(2s,4ar,6as,7r,9s,10r,10ar,10bs)-9-acetyloxy-2-furan-3-yl-10b-methyl-4-oxo-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1h-benzo[f]isochromen-10-yl] ethanoate
  • acetic acid [(2s,4ar,6as,7r,9s,10r,10ar,10bs)-9-acetoxy-2-(3-furyl)-10b-methyl-4-oxo-7-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1h-benzo[f]isochromen-10-yl] ester
  • acetic acid [(2s,4ar,6as,7r,9s,10r,10ar,10bs)-9-acetoxy-2-(3-furyl)-4-keto-10b-methyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1h-benzo[f]isochromen-10-yl] ester
InChIKey PESHKZMKILHZFJ-FFQWAIAZSA-N
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