Methyl (14β,16Alpha,17Alpha)-17-Hydroxy-14-[(4-Nitrobenzoyl)Oxy]Yohimban-16-Carboxylate

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Properties Simple | Detailed

Formula C28H29N3O7
IUPAC Name methyl (1r,13r,15r,18s,19r,20s,21r)-18-hydroxy-21-(4-nitrobenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1h-yohimban-3-ium-19-carboxylate
Molecular Mass 519.546 g·mol−1
Heat of Formation -681.6 ± 16.7 kJ·mol−1
Dipole Moment 6.17 ± 1.08 D
Volume 586.33 Å 3
Surface Area 434.63 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • 14-(4-nitrobenzoyloxy)yohimbine
  • 14-nbo-yohimbine
  • 14beta-(4-nitrobenzoyloxy)yohimbine
  • yohimban-16-carboxylic acid, 17-hydroxy-14-((4-nitrobenzoyl)oxy)-, methyl ester, (14beta,16alpha,17alpha)-
CAS Number(s)
  • 109460-90-4
InChIKey ZDOVTMRFXLKGQV-IZUVYGNBSA-N
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