Basic information
- CAS
82144-73-8- Standard SMILES
CCN1CC2(COC)C(OC(C)=O)CC(OC)C34[C@@H]5C[C@@]6(O)C(OC(=O)c7ccccc7)[C@@H]5[C@](OC(C)=O)(C[C@@H]6OC)C(C(OC)[C@H]23)[C@@H]14- InChIKey
SETYSPQJJWEOEA-CJBSRKJYSA-N- Molecular formula
- C36H49NO11
- Average molar mass
- 671.8 g/mol
- Monoisotopic mass
- 671.33056138
Names & identifiers
- Preferred name
- Ludaconitine diacetate
- IUPAC
- [(2R,3R,5S,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Names & synonyms
Ludaconitine diacetate3-AcetylindaconitineIndaconitine 3-acetateIndaconitine, 3-acetyl-Ludaconitine 3,8-diacetate82144-73-8Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)-Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 14-benzoate 3,8-diacetate, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-
Database identifiers
- CAS
82144-73-8- PubChem CID
- 54834
- DTXSID
DTXSID801002495
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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