ChemSpider 2D Image | (5xi,9xi,10xi,16beta,17xi)-8-Ethoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl 4-methoxybenzoate | C35H49NO9

(5ξ,9ξ,10ξ,16β,17ξ)-8-Ethoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl 4-methoxybenzoate

  • Molecular FormulaC35H49NO9
  • Average mass627.765 Da
  • Monoisotopic mass627.340759 Da
  • ChemSpider ID4477413

  • defined stereocentres - 3 of 13 defined stereocentres

More details:

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

(5ξ,9ξ,10ξ,16β,17ξ)-8-Ethoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(5ξ,9ξ,10ξ,16β,17ξ)-8-Ethoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (5ξ,9ξ,10ξ,16β,17ξ)-8-éthoxy-20-éthyl-13-hydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconit-2-én-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (5ξ,9ξ,10ξ,16β,17ξ)-8-ethoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl ester [ACD/Index Name]
liaconitine C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.5±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 97.04
ACD/KOC (pH 5.5): 727.79
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.95
ACD/KOC (pH 7.4): 1634.67
Polar Surface Area: 105 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 490.7±5.0 cm3

Click to predict properties on the Chemicalize site


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