ChemSpider 2D Image | (5xi,9xi,10xi,16beta,17xi)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl 4-methoxybenzoate | C35H47NO10

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

  • Molecular FormulaC35H47NO10
  • Average mass641.748 Da
  • Monoisotopic mass641.320007 Da
  • ChemSpider ID4477411

  • 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-Acetoxy-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-Acetoxy-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-acétoxy-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-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconit-2-en-14-yl ester [ACD/Index Name]
Liaconitine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 166.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 33.89
ACD/KOC (pH 5.5): 369.61
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.74
ACD/KOC (pH 7.4): 640.70
Polar Surface Area: 122 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 487.5±5.0 cm3

Click to predict properties on the Chemicalize site


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