ChemSpider 2D Image | Aconitine | C34H47NO11

Aconitine

  • Molecular FormulaC34H47NO11
  • Average mass645.737 Da
  • Monoisotopic mass645.314941 Da
  • ChemSpider ID214292

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

Aconitine [Wiki]
(1a,3a,6a,14a,15a,16b)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol 8-Acetate 14-Benzoate
(1α,3α,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-8-Acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
206-121-7 [EINECS]
302-27-2 [RN]
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,3α,6α,14α,15α,16β)- [ACD/Index Name]
Benzoate de (1α,3α,6α,14α,15α,16β)-8-acétoxy-20-éthyl-3,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
(1a,3a,6a,11b,14a,15a,16b)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06091 [DBID]
CHEBI:2430 [DBID]
NCI60_004380 [DBID]
NSC56464 [DBID]
  • Miscellaneous

    • Chemical Class:

      A diterpenoid that is 20-ethyl-3<stereo>alpha</stereo>,13,15<stereo>alpha</stereo>-trihydroxy-1<stereo>alpha</stereo>,6<stereo>alpha</stereo>,16<stereo>beta</stereo>-trimethoxy-4-(methoxymethyl)aconit ane-8,14<stereo>alpha</stereo>-diol having acetate and benzoate groups at the 8- and 14-positions respectively. ChEBI CHEBI:2430
      A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions resp ectively. ChEBI CHEBI:2430

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.6±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 90.91
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 179.47
Polar Surface Area: 153 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 468.2±5.0 cm3

Click to predict properties on the Chemicalize site


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