(2S,3As,4S,4Ar,5R,6S,8S,8As,9R,10R)-6,8-Diacetoxy-5-(Acetoxymethyl)-2,4,10-Trihydroxy-3A-(2-Hydroxy-2-Propanyl)-1,8A-Dimethyl-2,3,3A,4,4A,5,6,7,8,8A,9,10-Dodecahydrobenzo[F]Azulen-9-Yl Benzoate

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Formula C33H44O12
IUPAC Name [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] benzoate
Molecular Mass 632.695 g·mol−1
Heat of Formation -2340.0 ± 16.7 kJ·mol−1
Dipole Moment 4.99 ± 1.08 D
Volume 735.77 Å 3
Surface Area 497.11 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetoxy-9-(acetoxymethyl)-2,4,10-trihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] benzoate
  • benzoic acid [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetoxy-9-(acetoxymethyl)-2,4,10-trihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] ester
  • benzoic acid [(2s,4r,5r,5as,6s,8s,9r,9ar,10s,10as)-6,8-diacetoxy-9-(acetoxymethyl)-2,4,10-trihydroxy-10a-(1-hydroxy-1-methylethyl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[g]azulen-5-yl] ester
InChIKey WYKZKHDIJKKRNQ-VEHPFIPQSA-N
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