Hirsutine

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Formula C22H28N2O3
IUPAC Name methyl (e)-2-[(2s,3r,5r,12br)-3-ethyl-2,3,4,6,7,12b-hexahydro-1h-indolo[2,3-a]quinolizin-12-ium-12a-ylium-2-yl]-3-methoxy-prop-2-enoate
Molecular Mass 368.469 g·mol−1
Heat of Formation -372.4 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 452.54 Å 3
Surface Area 373.87 Å 2
HOMO Energy -7.92 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-16,17-didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester
  • (e)-2-[(2s,3r,12br)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoic acid methyl ester
  • (e)-2-[(2s,3r,12br)-3-ethyl-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]$b-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester
  • 17,18-seco-3-beta-yohimban-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (e)-
  • corynan-16-carboxylic acid, 16,17-didehydro-17-methoxy-, methyl ester, (3-beta,16e)- (9ci)
  • methyl (e)-2-[(2s,3r,12br)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoate
  • methyl (e)-2-[(2s,3r,12br)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoate
CAS Number(s)
  • 7729-23-9
InChIKey NMLUOJBSAYAYEM-AZQGJTAVSA-N
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