ChemSpider 2D Image | (1alpha,5xi,6alpha,9xi,10alpha,13xi,15alpha,16beta)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C34H47NO10

(1α,5ξ,6α,9ξ,10α,13ξ,15α,16β)-8-Acetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC34H47NO10
  • Average mass629.738 Da
  • Monoisotopic mass629.320007 Da
  • ChemSpider ID4932289

  • defined stereocentres - 8 of 14 defined stereocentres

More details:

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

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.4±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 11.30
ACD/KOC (pH 5.5): 134.88
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.72
ACD/KOC (pH 7.4): 497.85
Polar Surface Area: 133 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 470.5±5.0 cm3

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