Aconitane-1,8,14-triol, 16-methoxy-4-methyl-, 14-acetate, (1alpha,14alpha,16beta)-
Basic information
- CAS
86500-46-1- Standard SMILES
COC1CC2(O)C3CC4C5(C)CCC(O)C4(C4CC1C(OC(C)=O)C42)C3NC5- InChIKey
DJMSJKMLWHTMDT-UHFFFAOYSA-N- Molecular formula
- C22H33NO5
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.23587315
Names & identifiers
- Preferred name
- Aconitane-1,8,14-triol, 16-methoxy-4-methyl-, 14-acetate, (1alpha,14alpha,16beta)-
- IUPAC
- (8,16-dihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate
Names & synonyms
86500-46-1Aconitane-1,8,14-triol, 16-methoxy-4-methyl-, 14-acetate, (1alpha,14alpha,16beta)-DTXSID4010068691,8-dihydroxy-16-methoxy-4-methylaconitan-14-yl acetate
Database identifiers
- CAS
86500-46-1- PubChem CID
- 158951
- DTXSID
DTXSID401006869
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 730
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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