ChemSpider 2D Image | aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-benzoate, (1alpha,5xi,9xi,10xi,14alpha)- | C31H43NO6

aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-benzoate, (1α,5ξ,9ξ,10ξ,14α)-

  • Molecular FormulaC31H43NO6
  • Average mass525.676 Da
  • Monoisotopic mass525.309021 Da
  • ChemSpider ID21540924

  • defined stereocentres - 8 of 12 defined stereocentres

More details:

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

(1α,5ξ,9ξ,10ξ,14α,16β)-20-Ethyl-8-hydroxy-1,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,5ξ,9ξ,10ξ,14α,16β)-20-Ethyl-8-hydroxy-1,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-benzoate, (1α,5ξ,9ξ,10ξ,14α)-
Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-benzoate, (1α,5ξ,9ξ,10ξ,14α,16β)- [ACD/Index Name]
Benzoate de (1α,5ξ,9ξ,10ξ,14α,16β)-20-éthyl-8-hydroxy-1,16-diméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
(1α,5ξ,9ξ,10ξ,14α)-20-ethyl-8-hydroxy-1,16-dimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.3±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 8.83
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 53.67
ACD/KOC (pH 7.4): 429.57
Polar Surface Area: 77 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 415.5±5.0 cm3

Click to predict properties on the Chemicalize site


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