(1Ar,1Bs,4Ar,7As,7Br,8R,9As)-3-(Acetoxymethyl)-4A,7B-Dihydroxy-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 2-Methylpropanoate

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Formula C26H36O7
IUPAC Name (1ar,1bs,4ar,7as,7br,8r,9as)-3-(acetoxymethyl)-4a,7b-dihydroxy-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 2-methylpropanoate
Molecular Mass 460.560 g·mol−1
Heat of Formation -1253.9 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 564.77 Å 3
Surface Area 446.61 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy 2.75 ± eV
Point Group Symmetry C1
Synonyms
  • 12-deoxy-phorbol, 20-acetate-13-isobutyrate
  • 12-deoxy-phorbol-13-isobutyrate-20-acetate
  • 12-deoxyphorbol-13-(2-methylpropionate)-20-acetate
  • 12-deoxyphorbol-13-isobutyrate-20-acetate
  • 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-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-isobutyrate
  • propanoic acid, 2-methyl-, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9ah-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (1ar-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))-
CAS Number(s)
  • 25090-71-5
InChIKey MTXOHECJOIIIJM-PHFLZNSYSA-N
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