There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.

ChemSpider 2D Image | Aconitine | C34H47NO11


  • 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[,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

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

C06091 [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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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