(1Ar,1Bs,4Ar,7As,7Br,8R,9As)-4A,7B-Dihydroxy-3-(Hydroxymethyl)-1,1,6,8-Tetramethyl-5-Oxo-1,1A,1B,4,4A,5,7A,7B,8,9-Decahydro-9Ah-Cyclopropa[3,4]Benzo[1,2-E]Azulen-9A-Yl (2Z)-2-Methyl-2-Butenoate

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Formula C25H34O6
IUPAC Name (1ar,1bs,4ar,7as,7br,8r,9as)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9ah-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2z)-2-methyl-2-butenoate
Molecular Mass 430.534 g·mol−1
Heat of Formation -991.7 ± 16.7 kJ·mol−1
Dipole Moment 4.37 ± 1.08 D
Volume 528.5 Å 3
Surface Area 410.57 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • 12-deoxyphorbol-13-angelate
  • 5h-cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-beta,7b-alpha,9a-alpha-trihydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-, 9a-(2-methylcrotonate)
CAS Number(s)
  • 65700-60-9
InChIKey GFAGCYRBGVCTPP-APZZYBINSA-N
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