ChemSpider 2D Image | (5xi,9xi,10xi,16beta,17xi)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,4,6,16-tetramethoxyaconitan-14-yl benzoate | C33H45NO10

(5ξ,9ξ,10ξ,16β,17ξ)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,4,6,16-tetramethoxyaconitan-14-yl benzoate

  • Molecular FormulaC33H45NO10
  • Average mass615.711 Da
  • Monoisotopic mass615.304321 Da
  • ChemSpider ID4475582

  • defined stereocentres - 4 of 14 defined stereocentres

More details:

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

(5ξ,9ξ,10ξ,16β,17ξ)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,4,6,16-tetramethoxyaconitan-14-yl benzoate [ACD/IUPAC Name]
(5ξ,9ξ,10ξ,16β,17ξ)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,4,6,16-tetramethoxyaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-8,13,14,15-tetrol, 20-ethyl-1,4,6,16-tetramethoxy-, 8-acetate 14-benzoate, (5ξ,9ξ,10ξ,16β,17ξ)- [ACD/Index Name]
Benzoate de (5ξ,9ξ,10ξ,16β,17ξ)-8-acétoxy-20-éthyl-13,15-dihydroxy-1,4,6,16-tétraméthoxyaconitan-14-yle [French] [ACD/IUPAC Name]
deoxyaconitine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 361.6±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 31.42
ACD/KOC (pH 5.5): 373.58
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.57
ACD/KOC (pH 7.4): 518.02
Polar Surface Area: 133 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 454.4±5.0 cm3

Click to predict properties on the Chemicalize site


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