ChemSpider 2D Image | foresaconitine | C35H49NO9

foresaconitine

  • Molecular FormulaC35H49NO9
  • Average mass627.765 Da
  • Monoisotopic mass627.340759 Da
  • ChemSpider ID10202354

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
(1α,6α,14α,16β)-8-Acetoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,6α,14α,16β)-8-Acetoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (1α,6α,14α,16β)-8-acétoxy-20-éthyl-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
73870-35-6 [RN]
Benzoic acid, 4-methoxy-, (1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
Foresachaconitine
foresaconitine
[73870-35-6] [RN]
8-(acetyloxy)-20-ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl 4-methoxybenzoate
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  • Miscellaneous

    • Chemical Class:

      A diterpene alkaloid with formula C<smallsub>35</smallsub>H<smallsub>49</smallsub>NO<smallsub>9</smallsub> that is isolated from several <ital>Aconitum</ital> species. ChEBI CHEBI:132637
      A diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. ChEBI CHEBI:132637

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.0±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 164.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 27.41
ACD/KOC (pH 5.5): 212.23
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 183.64
ACD/KOC (pH 7.4): 1421.67
Polar Surface Area: 102 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 497.2±5.0 cm3

Click to predict properties on the Chemicalize site


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