(1α,2α,3α,7α,13α)-7-Acetoxy-1,3,8-Trihydroxy-11,14-Dioxopimar-15-En-2-Yl Benzoate

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Formula C29H36O9
IUPAC Name [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate
Molecular Mass 528.591 g·mol−1
Heat of Formation 477.2 ± 16.7 kJ·mol−1
Dipole Moment 12.60 ± 1.08 D
Volume 606.37 Å 3
Surface Area 441.54 Å 2
HOMO Energy -6.38 ± 0.55 eV
LUMO Energy -4.95 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate
  • [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetyloxy-7-ethenyl-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate
  • benzoic acid [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] ester
  • benzoic acid [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-2,4,8a-trihydroxy-5,8-diketo-1,1,4a,7-tetramethyl-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] ester
InChIKey HJGHLDCCNKXCAO-SKLQCFIISA-N
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