Basic information
- CAS
88205-11-2- Standard SMILES
CC(C)=CC(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12- InChIKey
ILQKJOOWZFSMTN-DGCLKSJQSA-N- Molecular formula
- C13H19NO3
- Average molar mass
- 237.29 g/mol
- Monoisotopic mass
- 237.13649347
Overview
9-Senecioylretronecine has been reported in Alkanna orientalis and Echium humile with data available.
Names & identifiers
- Preferred name
- 9-Senecioylretronecine
- IUPAC
- [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
Names & synonyms
9-SenecioylretronecineSCHEMBL31509035ILQKJOOWZFSMTN-DGCLKSJQSA-NDTXSID201126138[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 3-methylbut-2-enoate88205-11-2[(1R,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl 3-methyl-2-butenoate
Database identifiers
- CAS
88205-11-2- PubChem CID
- 15765645
- DTXSID
DTXSID201126138- Nikkaji
- J726.004K
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 369
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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