(6Ar,11As,11Br)-10-Acetyl-9-Hydroxy-7,7-Dimethyl-2,6,6A,7,11A,11B-Hexahydro-11H-Pyrrolo[1',2':2,3]Isoindolo[4,5,6-Cd]Indol-11-One

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Properties Simple | Detailed

Formula C20H20N2O3
IUPAC Name (6ar,11as,11br)-10-acetyl-9-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-11h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-11-one
Molecular Mass 336.384 g·mol−1
Heat of Formation -293.4 ± 16.7 kJ·mol−1
Dipole Moment 6.09 ± 1.08 D
Volume 386.45 Å 3
Surface Area 322.75 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (6ar,10z,11as,11br)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2h,10h)-dione
  • (6ar,11as,11br)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one
  • 9h-pyrrolo(1',2':2,3)isoindolo(4,5,6-cd)indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aalpha,11abeta,11balpha)- (8ci)(9ci)
  • 9h-pyrrolo(1',2':2,3)isoindolo(4,5,6-cd)indol-9-one, 2,6,6a,7,11a,11b-hexahydro-10-acetyl-7,7-dimethyl-11-hydroxy-, (6a-alpha,11a,11b-alpha)-
  • cyclopiazonic acid
CAS Number(s)
  • 18172-33-3
  • 83136-88-3
InChIKey RLOAZVAJNNPPDI-DQYPLSBCSA-N
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