(1Ar,1Bs,4R,4As,7As,7Bs,8R,9R,9As)-9A-Acetoxy-4,4A,7B-Trihydroxy-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 2-[(2-Hydroxybenzoyl)Amino]Benzoate

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Properties Simple | Detailed

Formula C36H39NO11
IUPAC Name (1ar,1bs,4r,4as,7as,7bs,8r,9r,9as)-9a-acetoxy-4,4a,7b-trihydroxy-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 2-[(2-hydroxybenzoyl)amino]benzoate
Molecular Mass 661.695 g·mol−1
Heat of Formation -1720.3 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 749.63 Å 3
Surface Area 570.23 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy 2.07 ± eV
Point Group Symmetry C1
Synonyms
  • 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1h-cyclopropa(3,4)benz(1,2-e)azulen-9-yl 2-((2-hydroxybenzoyl)amino)benzoate (1ar-(1aalpha,1bbeta,4beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-
  • benzoic acid, 2-((2-hydroxybenzoyl)amino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1h-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1ar-(1aalpha,1bbeta,4beta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-
  • milliamine i
CAS Number(s)
  • 91197-54-5
InChIKey VUQHWMAXRXEJMP-WWUXGYBKSA-N
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