Divinorin B

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Properties Simple | Detailed

Formula C21H26O7
IUPAC Name methyl (2s,4ar,6ar,7r,9s,10as,10br)-2-(3-furyl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate
Molecular Mass 390.427 g·mol−1
Heat of Formation -1160.0 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 447.25 Å 3
Surface Area 360.0 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4ar,6ar,7r,9s,10as,10br)-2-(3-furyl)-9-hydroxy-4,10-diketo-6a,10b-dimethyl-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)-2-(3-furyl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-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)-2-furan-3-yl-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate
InChIKey BLTMVAIOAAGYAR-CEFSSPBYSA-N
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