ChemSpider 2D Image | (1alpha,3alpha,6beta,13alpha,14alpha,15alpha,16alpha,17xi)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C34H47NO11

(1α,3α,6β,13α,14α,15α,16α,17ξ)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC34H47NO11
  • Average mass645.737 Da
  • Monoisotopic mass645.314941 Da
  • ChemSpider ID59718485

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

(1α,3α,6β,13α,14α,15α,16α,17ξ)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6β,13α,14α,15α,16α,17ξ)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,3α,6β,13α,14α,15α,16α,17ξ)- [ACD/Index Name]
Benzoate de (1α,3α,6β,13α,14α,15α,16α,17ξ)-8-acétoxy-20-éthyl-3,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
302-27-2 [RN]
Aconitine [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.6±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 90.91
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 179.47
Polar Surface Area: 153 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 468.2±5.0 cm3

Click to predict properties on the Chemicalize site


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