O~15~-[(1Ar,1Bs,4Ar,7As,7Bs,8R,9R,9As)-9A-Acetoxy-4A,7B-Dihydroxy-3-(Hydroxymethyl)-1,1,6,8-Tetramethyl-5-Oxo-1A,1B,4,4A,5,7A,7B,8,9,9A-Decahydro-1H-Cyclopropa[3,4]Benzo[1,2-E]Azulen-9-Yl]Retinoic Acid

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Formula C42H56O8
IUPAC Name o 15 -[(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl]retinoic acid
Molecular Mass 688.889 g·mol−1
Heat of Formation -1325.2 ± 16.7 kJ·mol−1
Dipole Moment 7.34 ± 1.08 D
Volume 871.59 Å 3
Surface Area 667.63 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy 2.53 ± eV
Point Group Symmetry C1
Synonyms
  • 12-0-retinoylphorbol 13-acetate
  • 12-o-retinoylphorbol-13-acetate
  • retinoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1h-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
  • retinoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1h-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1ar-(1a-alpha,1b-beta,4a-beta,7a-alpha,7b-alpha,8-alpha,9-beta,9a-alpha))-
CAS Number(s)
  • 80188-99-4
  • 80600-91-5
  • 85679-99-8
InChIKey GTNCUWBKHZZECN-IXTPSRJDSA-N
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