ChemSpider 2D Image | Yunaconitine | C35H49NO11

Yunaconitine

  • Molecular FormulaC35H49NO11
  • Average mass659.764 Da
  • Monoisotopic mass659.330566 Da
  • ChemSpider ID10227252

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
(1α,3α,6α,14α,16β)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,16β)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (1α,3α,6α,14α,16β)-8-acétoxy-20-éthyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
70578-24-4 [RN]
Benzoic acid, 4-methoxy-, (1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
Yunaconitine
(1a,3a,6a,14a,16b)-8-Acetoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
3-α,13-Dihydroxyforesaconitine
8-(acetyloxy)-20-ethyl-3α,13-dihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl 4-methoxybenzoate
More...
  • Miscellaneous

    • Chemical Class:

      A diterpene alkaloid with formula C<smallsub>35</smallsub>H<smallsub>49</smallsub>NO<smallsub>11</smallsub> that is isolated from several <ital>Aconitum</ital> species. ChEBI CHEBI:132640
      A diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. ChEBI CHEBI:132640

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.9±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 107.85
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.53
ACD/KOC (pH 7.4): 246.76
Polar Surface Area: 142 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 491.9±5.0 cm3

Click to predict properties on the Chemicalize site


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