8-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate
Basic information
- CAS
1369-10-4- Standard SMILES
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)c(OC)c5)C(C(OC)C23)C14- InChIKey
YVPYMQHYESYLIR-UHFFFAOYSA-N- Molecular formula
- C36H51NO12
- Average molar mass
- 689.8 g/mol
- Monoisotopic mass
- 689.34112606
Overview
(rac)-pseudaconitine has been reported in Aconitum ferox with data available.
Names & identifiers
- Preferred name
- 8-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate
- IUPAC
- [8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
Names & synonyms
DTXSID103887851369-10-48-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate
Database identifiers
- CAS
1369-10-4- PubChem CID
- 3035296
- DTXSID
DTXSID10388785
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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