Methyl (2S,4Ar,6Ar,7R,9S,10As,10Br)-9-Acetoxy-2-[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-Dimethoxytetrahydro-3-Furanyl]-6A,10B-Dimethyl-4,10-Dioxododecahydro-2H-Benzo[F]Isochromene-7-Carboxylate

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Formula C25H36O12
IUPAC Name (2s,3s,4s,5r)-3-[(2s,4ar,6ar,7r,9s,10as,10br)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromen-2-yl]-2,5-di(methoxy)tetrahydrofuran-5-ide-3,4-diolate
Molecular Mass 528.546 g·mol−1
Heat of Formation -2225.7 ± 16.7 kJ·mol−1
Dipole Moment 4.56 ± 1.08 D
Volume 585.13 Å 3
Surface Area 439.29 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy 0.44 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4ar,6ar,7r,9s,10as,10br)-9-acetoxy-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-dimethoxy-3-tetrahydrofuranyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylic acid methyl ester
  • (2s,4ar,6ar,7r,9s,10as,10br)-9-acetoxy-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-dimethoxy-tetrahydrofuran-3-yl]-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylic acid methyl ester
  • methyl (2s,4ar,6ar,7r,9s,10as,10br)-9-acetoxy-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-dimethoxy-tetrahydrofuran-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate
  • methyl (2s,4ar,6ar,7r,9s,10as,10br)-9-acetyloxy-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-dimethoxy-oxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate
  • methyl (2s,4ar,6ar,7r,9s,10as,10br)-9-acetyloxy-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate
InChIKey QEBAQEQKIKWXTO-XBKODSCSSA-N
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