ChemSpider 2D Image | (1alpha,6alpha,7beta,14alpha,16beta)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,10,14-tetrol | C24H39NO7

(1α,6α,7β,14α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,10,14-tetrol

  • Molecular FormulaC24H39NO7
  • Average mass453.569 Da
  • Monoisotopic mass453.272644 Da
  • ChemSpider ID34965581

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,6α,7β,14α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitan-1,8,10,14-tetrol [German] [ACD/IUPAC Name]
(1α,6α,7β,14α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,10,14-tetrol [ACD/IUPAC Name]
(1α,6α,7β,14α,16β)-20-Éthyl-6,16-diméthoxy-4-(méthoxyméthyl)aconitane-1,8,10,14-tétrol [French] [ACD/IUPAC Name]
Aconitane-1,8,10,14-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,7β,14α,16β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.21
Polar Surface Area: 112 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 330.5±5.0 cm3

Click to predict properties on the Chemicalize site


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