ChemSpider 2D Image | (1alpha,6alpha,13alpha,14beta,15alpha,16beta)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14,15-tetrol | C24H39NO7

(1α,6α,13α,14β,15α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14,15-tetrol

  • Molecular FormulaC24H39NO7
  • Average mass453.569 Da
  • Monoisotopic mass453.272644 Da
  • ChemSpider ID62800535

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1α,6α,13α,14β,15α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitan-1,8,14,15-tetrol [German] [ACD/IUPAC Name]
(1α,6α,13α,14β,15α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14,15-tetrol [ACD/IUPAC Name]
(1α,6α,13α,14β,15α,16β)-20-Éthyl-6,16-diméthoxy-4-(méthoxyméthyl)aconitane-1,8,14,15-tétrol [French] [ACD/IUPAC Name]
Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,13α,14β,15α,16β)- [ACD/Index Name]
80665-72-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 314.8±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.95
Polar Surface Area: 112 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 331.3±5.0 cm3

Click to predict properties on the Chemicalize site


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