(3S,5As,10Br,11As)-3-(1H-Imidazol-5-Ylmethyl)-10B-(2-Methyl-3-Buten-2-Yl)-6,10B,11,11A-Tetrahydro-2H-Pyrazino[1',2':1,5]Pyrrolo[2,3-B]Indole-1,4(3H,5Ah)-Dione

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Properties Simple | Detailed

Formula C22H25N5O2
IUPAC Name roquefortine d
Molecular Mass 391.466 g·mol−1
Heat of Formation -82.6 ± 16.7 kJ·mol−1
Dipole Moment 3.82 ± 1.08 D
Volume 463.41 Å 3
Surface Area 375.94 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy 0.00 ± eV
Point Group Symmetry C1
Synonyms
  • 2h-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4(3h,5ah)-dione, 10b-(1,1-dimethyl-2-propenyl)-6,10b,11,11a-tetrahydro-3-(1h-imidazol-4-ylmethyl)-
  • 3,12-dihydroroquefortine
CAS Number(s)
  • 58735-66-3
InChIKey IQVNREJWRXOHEO-MBXLBGHASA-N
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