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

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Properties Simple | Detailed

Formula C33H42O11
IUPAC Name carbon dioxide; (3e,5r)-3-(5-ethyl-2-methylene-3-oxo-cyclopentylidene)-9-methylene-10-(oxomethylene)-2-oxaspiro[4.5]dec-6-ene-4,8-dione; formaldehyde
Molecular Mass 614.680 g·mol−1
Heat of Formation -2042.1 ± 16.7 kJ·mol−1
Dipole Moment 3.84 ± 1.08 D
Volume 720.54 Å 3
Surface Area 487.28 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • 2alpha-acetoxybrervifoliol
  • [(2s,4r,5r,5as,6s,8s,9ar,10s,10as)-5,6,10-triacetoxy-2,8-dihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] benzoate
  • [(2s,4r,5r,5as,6s,8s,9ar,10s,10as)-5,6,10-triacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] benzoate
  • benzoic acid [(2s,4r,5r,5as,6s,8s,9ar,10s,10as)-5,6,10-triacetoxy-2,8-dihydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] ester
  • benzoic acid [(2s,4r,5r,5as,6s,8s,9ar,10s,10as)-5,6,10-triacetoxy-2,8-dihydroxy-10a-(1-hydroxy-1-methylethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1h-benzo[g]azulen-4-yl] ester
  • taxchinin a
InChIKey VETCXRGMQJYOHM-JGYXPHOZSA-N
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