ChemSpider 2D Image | (3beta,15xi,16beta,17beta,18beta,20xi)-16-Acetoxy-11,17-dimethoxyyohimban-18-yl 3,4,5-trimethoxybenzoate | C33H40N2O9

(3β,15ξ,16β,17β,18β,20ξ)-16-Acetoxy-11,17-dimethoxyyohimban-18-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID9619727

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3β,15ξ,16β,17β,18β,20ξ)-16-Acetoxy-11,17-dimethoxyjohimban-18-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
(3β,15ξ,16β,17β,18β,20ξ)-16-Acetoxy-11,17-dimethoxyyohimban-18-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de (3β,15ξ,16β,17β,18β,20ξ)-16-acétoxy-11,17-diméthoxyyohimban-18-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, (3β,15ξ,16β,17β,18β,20ξ)-16-(acetyloxy)-11,17-dimethoxyyohimban-18-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 21.92
ACD/KOC (pH 5.5): 108.55
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 614.16
ACD/KOC (pH 7.4): 3041.18
Polar Surface Area: 118 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 458.2±5.0 cm3

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