3-Acetyl-6-deoxy-6-fluoronaltrexone
Basic information
- CAS
94696-53-4- Standard SMILES
CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314- InChIKey
ZCCDUPABBHUDLO-VSHLJNTCSA-N- Molecular formula
- C22H26FNO4
- Average molar mass
- 387.4 g/mol
- Monoisotopic mass
- 387.18458647
Overview
probe for visualization of opiate receptors in living animals; used with (18)F; structure given in first source
Names & identifiers
- Preferred name
- 3-Acetyl-6-deoxy-6-fluoronaltrexone
- IUPAC
- [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-fluoro-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
- English name
- 3-acetyl-6-deoxy-6-fluoronaltrexone
- Molecular formula
- C22H26FNO4
- Molecular weight
- 387.4445432
Names & synonyms
3-Acetyl-6-deoxy-6-fluoronaltrexone3-Acetylcyclofoxy94696-53-4DTXSID50241567RefChem:92811DTXCID80164058[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-fluoro-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate17-(Cyclopropylmethyl)-6beta-fluoro-14-hydroxy-5alpha-4,5-epoxymorphinan-3-yl acetateMorphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-(fluoro-18F)-, 3-acetate, (5alpha,6beta)-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-fluoro-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] acetate
Database identifiers
- CAS
94696-53-4- PubChem CID
- 5486923
- DTXSID
DTXSID50241567
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 685
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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