Basic information
- CAS
134260-49-4- Standard SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H]1[C@@H](O)[C@H](OC)[C@@]5(O)C[C@@H]3[C@@H]1[C@H]5OC(=O)c1ccc(OC)cc1)[C@H](OC)[C@@H]42- InChIKey
QREMCOVNASILBS-QWJAHSAVSA-N- Molecular formula
- C33H47NO10
- Average molar mass
- 617.7 g/mol
- Monoisotopic mass
- 617.3199967
Names & identifiers
- Preferred name
- 8-Deoxy-14-anisoylaconine
- IUPAC
- [(2R,3S,4R,5R,6S,7R,8S,13R,14R,16S,17S,18R)-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] 4-methoxybenzoate
Names & synonyms
8-Deoxy-14-anisoylaconineRefChem:1074692BRN 4775497134260-49-4Aconitane-3,13,14,15-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
Database identifiers
- CAS
134260-49-4- PubChem CID
- 78358554
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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