(1S,4S,5R,6R,9S,10R,12R,14R)-7-(Acetoxymethyl)-5-Hydroxy-3,11,11,14-Tetramethyl-15-Oxotetracyclo[7.5.1.0~1,5~.0~10,12~]Pentadeca-2,7-Diene-4,6-Diyl Diacetate

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Formula C26H34O8
IUPAC Name (1s,4s,5r,6r,9s,10r,12r,14r)-7-(acetoxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0 1,5 .0 10,12 ]pentadeca-2,7-diene-4,6-diyl diacetate
Molecular Mass 474.543 g·mol−1
Heat of Formation -1352.3 ± 16.7 kJ·mol−1
Dipole Moment 5.73 ± 1.08 D
Volume 557.62 Å 3
Surface Area 413.85 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 3.45 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-4-(hydroxymethyl)-1,1,7,9-tetramethyl-5,5a,6-trihydroxy-, 4,5,6-triacetate, (1ar,2s,5r,5ar, 6s,8as,9r,10ar)-
  • 1h-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 5,6-bis(acetyloxy)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,1,7,9-tetramethyl-, (1ar,2s,5r,5ar,6s,8as,10ar)-
  • ingenol 3,5,20-triacetate
  • ingenol triacetate
  • ingenol, 3,5,20-triacetate
  • ingenol-3,5,20-triacetate
  • ita
  • rd3-2118
CAS Number(s)
  • 30220-45-2
InChIKey IMTIXJBINQBHFH-JETAQZOISA-N
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