[(1Ar,1Bs,4Ar,7As,7Bs,8R,9R,9As)-9A-Acetoxy-4A,7B-Dihydroxy-1,1,6,8-Tetramethyl-5-Oxo-9-(2-Phenylacetoxy)-1A,1B,4,4A,5,7A,7B,8,9,9A-Decahydro-1H-Cyclopropa[3,4]Benzo[1,2-E]Azulen-3-Yl]Methyl (4-Hydroxy-3-Methoxyphenyl)Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C39H44O11
IUPAC Name [(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9a-acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
Molecular Mass 688.760 g·mol−1
Heat of Formation -1734.4 ± 16.7 kJ·mol−1
Dipole Moment 4.92 ± 1.08 D
Volume 811.21 Å 3
Surface Area 605.62 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
Synonyms
  • benzeneacetic acid, 4-hydroxy-3-methoxy-, (9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-((phenylacetyl)oxy)-1h-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester, (1ar-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-
  • phorbol 12-phenylacetate 13-acetate 20-homovanillate
  • ppahv
CAS Number(s)
  • 175796-50-6
InChIKey OGRGWTXWAZBJKF-JXWJAAHMSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O