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

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Properties Simple | Detailed

Formula C22H28N2O4
IUPAC Name methyl (1s,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 -572.9 ± 16.7 kJ·mol−1
Dipole Moment 3.51 ± 1.08 D
Volume 454.97 Å 3
Surface Area 374.66 Å 2
HOMO Energy -8.17 ± 0.55 eV
LUMO Energy 3.02 ± eV
Point Group Symmetry C1
Synonyms
  • 3-isovenenatine
  • isovenenatine
  • yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (16-beta,17-beta,20-alpha)-
CAS Number(s)
  • 4837-79-0
InChIKey WMMZYEBFJWWUJX-IFBQROQASA-N
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