CAS 302-27-2PubChem CID 245005
Aconitine
Aconitine is 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 respectively. It is functionally related to an aconitane.
— ChEBI
- IUPAC name
- [(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
- Molecular formula
- C34H47NO11
- Molecular weight
- 645.7 g/mol
- Exact mass
- 645.31491132 Da
- XLogP3
- 0.3
- Topological polar surface area
- 153.0 Ų
- Hydrogen-bond donors
- 3
- Hydrogen-bond acceptors
- 12
- Covalent units
- 1
- Defined stereocentres
- 14
Also known as
CHEBI:2430AcetylbenzoylaconineAconitinumAcetylbenzoyl aconineAconitin cristallisat20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoateAcetylbenzoyl-aconineAconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-
14 more reported names
RefChem:26354(1Alpha,3Alpha,6Alpha,14Alpha,15Alpha,16Beta)-20-Ethyl-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitane-3,8,13,14,15-Pentol 8-Acetate 14-Benzoate206-121-7(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) benzoateNSC-56464NSC-759627X8YN71D5WCC34H47NO1116-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoateb]azocin-8-yl benzoateEpitope ID:2133981GTPL2617XFSBVAOIAHNAPC-XTHSEXKGSA-NNCI60_004380
External database identifiers
Retrieved from NIH PubChem on 2026-09-02 by checksum-valid CAS matching. Chemical properties do not replace the regulatory decision on this page.