Mild aconitate
Basic information
- CAS
8006-38-0- Standard SMILES
CCN1CC2(COC)C(O)CC(OC)C34[C@@H]5C[C@]6(O)C(OC)C(O)[C@](OC(C)=O)(C(C(OC)[C@H]23)[C@@H]14)[C@H]5C6OC(=O)c1ccccc1- InChIKey
XFSBVAOIAHNAPC-SNMMDUFQSA-N- Molecular formula
- C34H47NO11
- Average molar mass
- 645.7 g/mol
- Monoisotopic mass
- 645.31491132
Names & identifiers
- Preferred name
- Mild aconitate
- IUPAC
- [(2R,3R,5R,8R,10R,17S)-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
- English name
- ACONITINE
- Molecular formula
- C34H47NO11
- Molecular weight
- 645.73708
Names & synonyms
8006-38-0Mild aconitateMild aconitineACONITINE, AMORPHOUSAKOS032948369[(2R,3R,5R,8R,10R,17S)-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
Database identifiers
- CAS
8006-38-0- PubChem CID
- 22393
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 153 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 675.12 °C · 675.12°C (rough estimate)
- Density
- 1.2181 · 1.2181 (rough estimate)
- refractive index
- 1.663 · 1.6630 (estimate)
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Compound notes
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