Akagerine

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Properties Simple | Detailed

Formula C20H24N2O2
IUPAC Name (e)-2-[(5s,7r,9s)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal
Molecular Mass 324.417 g·mol−1
Heat of Formation -130.7 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 400.62 Å 3
Surface Area 333.09 Å 2
HOMO Energy -8.07 ± 0.55 eV
LUMO Energy -0.25 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(7-hydroxy-3-methyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diaza-cyclohepta[jk]fluoren-5-yl)-but-2-enal
  • 3,7a-diazacyclohepta(jk)fluorene-5-acetaldehyde, alpha-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (3as-(3aalpha,5beta(e),7alpha))-
  • 3,7a-diazacyclohepta[jk]fluorene-5-acetaldehyde, alpha-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (alphae,3as,5r,7s)-
  • rel-(2e)-2-[(3ar,5s,7r)-7-hydroxy-3-methyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diazacyclohepta[1,2,3-jk]fluoren-5-yl]but-2-enal
InChIKey LGSDYQBPJKYJCT-YTLNUPAMSA-N
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