1-Acetylaspidospermidin-17-ol
Basic information
- CAS
2122-21-6- Standard SMILES
CC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4CC1)[C@H]32- InChIKey
XLNXVRNSNBJROM-CWJKEVGVSA-N- Molecular formula
- C21H28N2O2
- Average molar mass
- 340.5 g/mol
- Monoisotopic mass
- 340.21507814
Overview
Demethylaspidospermine has been reported in Strempeliopsis strempelioides with data available.
Names & identifiers
- Preferred name
- 1-Acetylaspidospermidin-17-ol
- IUPAC
- 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
- English name
- 1-Acetylaspidospermidin-17-ol
- Molecular formula
- C21H28N2O2
- Molecular weight
- 340.46
Names & synonyms
2122-21-61-Acetylaspidospermidin-17-olCHEMBL2047336DTXSID8012649521-(17-Hydroxyaspidospermidin-1-yl)ethanone1-(17-Hydroxyaspidospermidin-1-yl)ethan-1-oneDemethylaspidospermineO-Demethylaspidospermine(+)-DemethylaspidospermineEthanone, 1-(17-hydroxyaspidospermidin-1-yl)-
Database identifiers
- CAS
2122-21-6- PubChem CID
- 22216321
- DTXSID
DTXSID801264952- ChEMBL
CHEMBL2047336- Nikkaji
- J145.764K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 580
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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