Basic information
- CAS
69787-06-0- Standard SMILES
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)O)CC[C@H](OC)C34C1C(O)([C@@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)C2C[C@@H]4[C@@H]1[C@H]2OC- InChIKey
CBLCGZHNLSSEEU-PKCJHRHRSA-N- Molecular formula
- C36H50N2O11
- Average molar mass
- 686.8 g/mol
- Monoisotopic mass
- 686.34146042
Names & identifiers
- Preferred name
- Puberaconitine
- IUPAC
- 4-[2-[[(2R,3R,4S,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-4-oxobutanoic acid
Names & synonyms
Puberaconitine69787-06-0Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
Database identifiers
- CAS
69787-06-0- PubChem CID
- 155334
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…