ChemSpider 2D Image | (1alpha,5xi,9xi,10xi,13xi,14alpha,16beta,17xi)-20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol | C24H39NO5

(1α,5ξ,9ξ,10ξ,13ξ,14α,16β,17ξ)-20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol

  • Molecular FormulaC24H39NO5
  • Average mass421.570 Da
  • Monoisotopic mass421.282837 Da
  • ChemSpider ID21781533

  • defined stereocentres - 5 of 12 defined stereocentres

More details:

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

(1α,5ξ,9ξ,10ξ,13ξ,14α,16β,17ξ)-20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitan-8,14-diol [German] [ACD/IUPAC Name]
(1α,5ξ,9ξ,10ξ,13ξ,14α,16β,17ξ)-20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol [ACD/IUPAC Name]
(1α,5ξ,9ξ,10ξ,13ξ,14α,16β,17ξ)-20-Éthyl-1,16-diméthoxy-4-(méthoxyméthyl)aconitane-8,14-diol [French] [ACD/IUPAC Name]
Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, (1α,5ξ,9ξ,10ξ,13ξ,14α,16β,17ξ)- [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: 533.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 276.7±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.86
Polar Surface Area: 71 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 335.5±5.0 cm3

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