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

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Properties Simple | Detailed

Formula C38H44O11
IUPAC Name [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-4-benzoyloxy-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-2-yl] benzoate
Molecular Mass 676.749 g·mol−1
Heat of Formation -1901.4 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 793.67 Å 3
Surface Area 501.7 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.46 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-2-(benzoyloxy)-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-2-phenylcarbonyloxy-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • benzoic acid [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-2-(benzoyloxy)-5,8a-dihydroxy-8-keto-1,1,4a,7-tetramethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] ester
  • benzoic acid [(2s,3s,4r,4as,4bs,5r,7r,8ar,9r,10as)-3,9-diacetoxy-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-2-(oxo-phenylmethoxy)-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] ester
InChIKey MTXOFPKHBDQARM-OFUWLHILSA-N
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