4-Hydroxystrychnine
Basic information
- CAS
22595-26-2- Standard SMILES
O=C1C[C@@H]2OCC=C3CN4CCC56c7cccc(O)c7N1[C@H]5[C@H]2[C@H]3C[C@H]46- InChIKey
NZPSURVTGWFING-BEONAWIISA-N- Molecular formula
- C21H22N2O3
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.16304257
Overview
4-Hydroxystrychnidin-10-one has been reported in Strychnos nux-vomica with data available.
Names & identifiers
- Preferred name
- 4-Hydroxystrychnine
- IUPAC
- (4aR,5aS,13aS,15aS,15bR)-12-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
- English name
- 4-Hydroxystrychnidin-10-one
- Molecular formula
- C21H22N2O3
- Molecular weight
- 350.41
Names & synonyms
4-HydroxystrychnineRefChem:1070837(4aR,5aS,13aS,15aS,15bR)-12-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-14-one4-Hydroxystrychnidin-10-one22595-26-2Strychnidin-10-one, 4-hydroxy-Strychnine, 4-hydroxy-DTXSID809452484-Hidroxystrychinine
Database identifiers
- CAS
22595-26-2- PubChem CID
- 211181
- DTXSID
DTXSID80945248
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 722
Physicochemical properties
- Melting point
- 276 °C · 276 °C
- Boiling point
- 600.2 · 600.2±55.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 9.38 · 9.38±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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