(1α,2α,3α,7α,13α)-7-Acetoxy-2,8-Dihydroxy-11,14-Dioxopimar-15-Ene-1,3-Diyl Dibenzoate

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Properties Simple | Detailed

Formula C36H40O10
IUPAC Name [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetyloxy-2-(benzoyloxy)-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
Molecular Mass 632.697 g·mol−1
Heat of Formation -1655.3 ± 16.7 kJ·mol−1
Dipole Moment 6.30 ± 1.08 D
Volume 736.24 Å 3
Surface Area 470.93 Å 2
HOMO Energy -9.74 ± 0.55 eV
LUMO Energy 2.23 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-2-(benzoyloxy)-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
  • [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2-phenylcarbonyloxy-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
  • benzoic acid [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-2-(benzoyloxy)-3,8a-dihydroxy-5,8-diketo-1,1,4a,7-tetramethyl-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] ester
  • benzoic acid [(2s,3s,4r,4as,4br,7r,8ar,9r,10as)-9-acetoxy-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2-(oxo-phenylmethoxy)-7-vinyl-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] ester
InChIKey RNHZJCFJGXQTMF-OBSWDRTESA-N
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