(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(Hydroxymethyl)-3,11,11,14-Tetramethyl-15-Oxotetracyclo[7.5.1.0~1,5~.0~10,12~]Pentadeca-2,7-Dien-4-Yl (2Z)-2-Methyl-2-Butenoate

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Formula C25H34O6
IUPAC Name (1s,4s,5s,6r,9s,10r,12r,14r)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0 1,5 .0 10,12 ]pentadeca-2,7-dien-4-yl (2z)-2-methyl-2-butenoate
Molecular Mass 430.534 g·mol−1
Heat of Formation -940.2 ± 16.7 kJ·mol−1
Dipole Moment 6.58 ± 1.08 D
Volume 521.27 Å 3
Surface Area 400.52 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • 3-angeloylingenol
  • 3-ingenyl angelate
  • i3a
  • ingenol 3-angelate
  • ingenol-3-angelate
  • pep-005
  • pep005
CAS Number(s)
  • 75567-37-2
InChIKey VDJHFHXMUKFKET-WDUFCVPESA-N
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Elements H C O