(1α,2α,3α,7α,11α,12α,13α)-2,7-Diacetoxy-3,8,13-Trihydroxy-13-Methyl-14-Oxo-12-Vinylpodocarpane-1,11-Diyl Dibenzoate

Molecule SVG Image

Properties Simple | Detailed

Formula C38H44O12
IUPAC Name carbon dioxide; (6r)-5-ethynyl-2-(2-hydroxyethynyl)-10,12-dimethylene-spiro[bicyclo[9.1.0]dodec-1(11)-en-3-yne-6,2'-oxirane]-7,8,9-trione; formaldehyde
Molecular Mass 692.749 g·mol−1
Heat of Formation -2088.4 ± 16.7 kJ·mol−1
Dipole Moment 5.20 ± 1.08 D
Volume 805.92 Å 3
Surface Area 517.1 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,4r,4as,4bs,5r,6s,7s,8ar,9r,10as)-3,9-diacetoxy-5-(benzoyloxy)-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-6-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • [(2s,3s,4r,4as,4bs,5r,6s,7s,8ar,9r,10as)-3,9-diacetyloxy-5-(benzoyloxy)-6-ethenyl-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • [(2s,3s,4r,4as,4bs,5r,6s,7s,8ar,9r,10as)-3,9-diacetyloxy-6-ethenyl-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-5-phenylcarbonyloxy-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] benzoate
  • benzoic acid [(2s,3s,4r,4as,4bs,5r,6s,7s,8ar,9r,10as)-3,9-diacetoxy-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-5-(oxo-phenylmethoxy)-6-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] ester
  • benzoic acid [(2s,3s,4r,4as,4bs,5r,6s,7s,8ar,9r,10as)-3,9-diacetoxy-5-(benzoyloxy)-2,7,8a-trihydroxy-8-keto-1,1,4a,7-tetramethyl-6-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthren-4-yl] ester
InChIKey PBUZGANPVDYQRM-FRZINCLTSA-N
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