(1Ar,1Bs,4As,7Ar,7Br,8R,9R,9As)-9A-Acetoxy-7B-Hydroxy-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-(Methylamino)Benzoate

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Formula C24H37NO7
IUPAC Name (1ar,1bs,4as,7ar,7br,8r,9r,9as)-9a-acetoxy-7b-hydroxy-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-(methylamino)benzoate
Molecular Mass 451.553 g·mol−1
Heat of Formation -1107.8 ± 16.7 kJ·mol−1
Dipole Moment 7.07 ± 1.08 D
Volume 625.48 Å 3
Surface Area 486.0 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • benzoic acid, 2-(methylamino)-, (1ar,1bs,4as,7ar,7br,8r,9r,9as)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymentyl)-1,1,6,6-tetramethyl-5-oxo-1h-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
  • benzoic acid, 2-(methylamino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-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))-
  • sapintoxin a
CAS Number(s)
  • 79083-69-5
InChIKey KBSBUGUKMIUBEE-WQYXQGCUSA-N
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