ChemSpider 2D Image | (1alpha,5xi,9xi,10xi,14alpha,16beta)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol | C23H37NO4

(1α,5ξ,9ξ,10ξ,14α,16β)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol

  • Molecular FormulaC23H37NO4
  • Average mass391.544 Da
  • Monoisotopic mass391.272247 Da
  • ChemSpider ID22886553

  • defined stereocentres - 9 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-14,16-dimethoxy-4-methylaconitan-1,8-diol [German] [ACD/IUPAC Name]
(1α,5ξ,9ξ,10ξ,14α,16β)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol [ACD/IUPAC Name]
(1α,5ξ,9ξ,10ξ,14α,16β)-20-Éthyl-14,16-diméthoxy-4-méthylaconitane-1,8-diol [French] [ACD/IUPAC Name]
Aconitane-1,8-diol, 20-ethyl-14,16-dimethoxy-4-methyl-, (1α,5ξ,9ξ,10ξ,14α,16β)- [ACD/Index Name]
(1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol
(3R,6S,6aS,8S,9R,10S,11aS,12S)-1-ethyl-8,10-dimethoxy-3-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-6,11a-diol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 268.3±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.28
Polar Surface Area: 62 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 313.4±5.0 cm3

Click to predict properties on the Chemicalize site


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