ChemSpider 2D Image | (5alpha,6alpha,14beta,16beta,17S)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate | C36H51NO11

(5α,6α,14β,16β,17S)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC36H51NO11
  • Average mass673.790 Da
  • Monoisotopic mass673.346191 Da
  • ChemSpider ID52085334

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(5α,6α,14β,16β,17S)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(5α,6α,14β,16β,17S)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (5α,6α,14β,16β,17S)-8-acétoxy-20-éthyl-13-hydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (5α,6α,14β,16β,17S)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
6078-26-8 [RN]
bikhaconitine
UNII:7QNI6S7YMR

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

Density: 1.3±0.1 g/cm3
Boiling Point: 706.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.1±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 172.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 11.95
ACD/KOC (pH 5.5): 132.76
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.09
ACD/KOC (pH 7.4): 589.99
Polar Surface Area: 131 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 515.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement