ChemSpider 2D Image | (3beta,16beta,17alpha,18beta,20alpha)-16-[(Bromooxy)carbonyl]-11,17-dimethoxy-1-methylyohimban-18-yl 3,4,5-trimethoxybenzoate | C33H39BrN2O9

(3β,16β,17α,18β,20α)-16-[(Bromooxy)carbonyl]-11,17-dimethoxy-1-methylyohimban-18-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC33H39BrN2O9
  • Average mass687.575 Da
  • Monoisotopic mass686.183899 Da
  • ChemSpider ID118710
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,16β,17α,18β,20α)-16-[(Bromooxy)carbonyl]-11,17-dimethoxy-1-methylyohimban-18-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
(3β,16β,17α,18β,20α)-16-[(Bromoxy)carbonyl]-11,17-dimethoxy-1-methyljohimban-18-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de (3β,16β,17α,18β,20α)-16-[(bromooxy)carbonyl]-11,17-diméthoxy-1-méthylyohimban-18-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, (3β,16β,17α,18β,20α)-16-[(bromooxy)carbonyl]-11,17-dimethoxy-1-methylyohimban-18-yl ester [ACD/Index Name]
84057-91-0 [RN]
Bromoreserpine
Yohimban-16-carboxylic acid, bromo-11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3β,16β,17α,18β,20α)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 730.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.3±35.7 °C
Index of Refraction: 1.636
Molar Refractivity: 165.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 107.73
ACD/KOC (pH 5.5): 347.11
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 2868.99
ACD/KOC (pH 7.4): 9243.87
Polar Surface Area: 107 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 460.5±7.0 cm3

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