Methyl (3β,16β,17β,20Alpha)-17-Hydroxy-9-Methoxyyohimban-16-Carboxylate

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Properties Simple | Detailed

Formula C22H28N2O4
IUPAC Name methyl (1r,13r,15s,18r,19s,20s)-18-hydroxy-8-methoxy-11,12,14,15,16,17,18,19,20,21-decahydro-1h-yohimban-3-ium-2-ylium-19-carboxylate
Molecular Mass 384.469 g·mol−1
Heat of Formation -604.9 ± 16.7 kJ·mol−1
Dipole Moment 4.35 ± 1.08 D
Volume 453.33 Å 3
Surface Area 366.04 Å 2
HOMO Energy -7.98 ± 0.55 eV
LUMO Energy 0.22 ± eV
Point Group Symmetry C1
Synonyms
  • venenatine
  • yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-
CAS Number(s)
  • 1055-75-0
InChIKey WMMZYEBFJWWUJX-YCSGKXEJSA-N
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