Methyl (16α,17α)-11,17-Dihydroxyyohimban-16-Carboxylate

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Properties Simple | Detailed

Formula C21H26N2O4
IUPAC Name methyl (1s,13r,15r,18s,19r,20s)-6,18-dihydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1h-yohimban-3-ium-2-ylium-19-carboxylate
Molecular Mass 370.442 g·mol−1
Heat of Formation -606.9 ± 16.7 kJ·mol−1
Dipole Moment 5.39 ± 1.08 D
Volume 435.53 Å 3
Surface Area 370.35 Å 2
HOMO Energy -8.01 ± 0.55 eV
LUMO Energy 0.13 ± eV
Point Group Symmetry C1
Synonyms
  • 11-hydroxyyohimbine
  • yohimban-16-carboxylic acid, 11,17-dihydroxy-, methyl ester, (16alpha,17alpha)-
CAS Number(s)
  • 140405-13-6
InChIKey MIUYYRGOYGWVDO-JHZUCGOESA-N
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