(3β,16β,17Alpha,18β,20Alpha)-16-[(Bromooxy)Carbonyl]-11,17-Dimethoxy-1-Methylyohimban-18-Yl 3,4,5-Trimethoxybenzoate

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Properties Simple | Detailed

Formula C33H39BrN2O9
IUPAC Name bromo (1r,13r,15s,17r,18r,19s,20s)-6,18-dimethoxy-3-methyl-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1h-yohimban-19-carboxylate
Molecular Mass 687.575 g·mol−1
Heat of Formation -1130.3 ± 16.7 kJ·mol−1
Dipole Moment 1.22 ± 1.08 D
Volume 732.33 Å 3
Surface Area 552.62 Å 2
HOMO Energy -7.80 ± 0.55 eV
LUMO Energy -2.07 ± eV
Point Group Symmetry C1
Synonyms
  • bromoreserpine
  • yohimban-16-carboxylic acid, bromo-11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-
CAS Number(s)
  • 84057-91-0
InChIKey HETZMPQLMVFFBX-MDEJGZGSSA-N
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Elements H C Br O N