Basic information
- CAS
82144-74-9- Standard SMILES
CCN1CC2(COC)C(OC(C)=O)CC(OC)C34[C@@H]5C[C@@]6(OC(C)=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
BAKRCOYPPGTZGG-UIURPDEHSA-N- Molecular formula
- C38H51NO12
- Average molar mass
- 713.8 g/mol
- Monoisotopic mass
- 713.34112606
Names & identifiers
- Preferred name
- Diacetylindaconitine
- IUPAC
- [(2R,3R,5S,6S,8R,10R,17S)-5,8,14-triacetyloxy-11-ethyl-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
DiacetylindaconitineLudaconitine triacetateIndaconitine diacetateIndaconitine, diacetyl-82144-74-9Ludaconitine 3,8,13-triacetateAconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 14-benzoate 3,8,13-triacetate, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-
Database identifiers
- CAS
82144-74-9- PubChem CID
- 54835
- DTXSID
DTXSID501002496
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 15
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,400
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…