(5Ar,6S,12S,14As)-5A,6-Dihydroxy-12-(2-Hydroxy-2-Methylpropyl)-9-Methoxy-1,2,3,5A,6,11,12,14A-Octahydro-5H,14H-Pyrrolo[1'',2'':4',5']Pyrazino[1',2':1,6]Pyrido[3,4-B]Indole-5,14-Dione

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Properties Simple | Detailed

Formula C22H27N3O6
IUPAC Name (5ar,6s,12s,14as)-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5h,14h-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
Molecular Mass 429.466 g·mol−1
Heat of Formation -978.0 ± 16.7 kJ·mol−1
Dipole Moment 5.83 ± 1.08 D
Volume 483.97 Å 3
Surface Area 399.44 Å 2
HOMO Energy -8.17 ± 0.55 eV
LUMO Energy 0.03 ± eV
Point Group Symmetry C1
Synonyms
  • 5h,14h-pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5ar-(5a-alpha,6a-alpha,12-beta,14a-alpha))-
  • 5h,14h-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, [5ar-(5a.alpha.,6.alpha.,12.beta.,14a.alpha.)]-
  • tr 2
  • tr 2 toxin
  • tr-2 mycotoxin
  • tr-2 toxin
CAS Number(s)
  • 51177-07-2
InChIKey PIWNJAZCHHBADQ-MECALSEWSA-N
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