3-Acetylaconitine, hydrobromide
Basic information
- CAS
78600-25-6- Standard SMILES
CC[NH+]1CC2(COC)C(OC(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.[Br-]- InChIKey
SPAMTIDCTYPTMV-MZJISZQOSA-N- Molecular formula
- C36H50BrNO12
- Average molar mass
- 768.7 g/mol
- Monoisotopic mass
- 767.25164
Names & identifiers
- Preferred name
- 3-Acetylaconitine, hydrobromide
- IUPAC
- [(2R,3R,5R,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate bromide
Names & synonyms
3-Acetylaconitine, hydrobromideACONITINE, 3-ACETYL-, HYDROBROMIDE78600-25-6
Database identifiers
- CAS
78600-25-6- PubChem CID
- 54249
- DTXSID
DTXSID40999883
Properties
Computed structural properties
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,320
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