ChemSpider 2D Image | (5xi,9xi,10xi,13xi,16beta,17xi)-20-Ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C33H47NO9

(5ξ,9ξ,10ξ,13ξ,16β,17ξ)-20-Ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC33H47NO9
  • Average mass601.728 Da
  • Monoisotopic mass601.325073 Da
  • ChemSpider ID4478253

  • defined stereocentres - 3 of 14 defined stereocentres

More details:

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

(5ξ,9ξ,10ξ,13ξ,16β,17ξ)-20-Ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(5ξ,9ξ,10ξ,13ξ,16β,17ξ)-20-Ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-13,14,15-triol, 20-ethyl-1,6,8,16-tetramethoxy-4-(methoxymethyl)-, 14-benzoate, (5ξ,9ξ,10ξ,13ξ,16β,17ξ)- [ACD/Index Name]
Benzoate de (5ξ,9ξ,10ξ,13ξ,16β,17ξ)-20-éthyl-13,15-dihydroxy-1,6,8,16-tétraméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Neojiangyouaconitine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 156.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 29.40
ACD/KOC (pH 5.5): 243.23
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 148.60
ACD/KOC (pH 7.4): 1229.62
Polar Surface Area: 116 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 457.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement