Basic information
- CAS
39188-58-4- Standard SMILES
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C- InChIKey
VOKSWYLNZZRQPF-NIKGAXFTSA-N- Molecular formula
- C19H27NO
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.20926449
Names & identifiers
- Preferred name
- Rel-Pentazocine
- IUPAC
- (1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Names & synonyms
Rel-Pentazocine(1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo(7.3.1.02,7)trideca-2(7),3,5-trien-4-ol(1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-olRefChem:178808CHEMBL397705SCHEMBL13568539188-58-4BDBM50001033BDBM50407300PDSP2_001111Pentazocine, Pentazocin, Sosegon, WIN 20228
Database identifiers
- CAS
39188-58-4- PubChem CID
- 9669
- ChEMBL
CHEMBL397705- Nikkaji
- J2.618.605F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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