Methyl (2R)-2-[(2R,3E,12Bs)-3-Ethylidene-1,2,3,4,6,7,12,12B-Octahydroindolo[2,3-A]Quinolizin-2-Yl]-3-Hydroxypropanoate

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Properties Simple | Detailed

Formula C21H26N2O3
IUPAC Name methyl (2r)-2-[(2r,3e,5s,12bs)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-ium-12a-ylium-2-yl]-3-hydroxy-propanoate
Molecular Mass 354.443 g·mol−1
Heat of Formation -392.0 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 433.78 Å 3
Surface Area 346.31 Å 2
HOMO Energy -8.18 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[(2r,3e,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoic acid methyl ester
  • (2r)-2-[(2r,3e,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-pyrido[2,1-a]$b-carbolin-2-yl]-3-hydroxy-propionic acid methyl ester
  • 16-epi-isositsirikine
  • 17,18-secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16s,19e)- (8ci)
  • corynan-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16r,19e)- (9ci)
  • methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-hydroxy-propanoate
  • methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-hydroxypropanoate
InChIKey RGXKJLTVROJBKZ-LZNZQLKFSA-N
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