Basic information
- CAS
466-90-0- Standard SMILES
COc1ccc2c3c1OC1C(OC(C)=O)=CCC4C(C2)N(C)CCC314- InChIKey
RRJQTGHQFYTZOW-UHFFFAOYSA-N- Molecular formula
- C20H23NO4
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.16270821
Overview
thebacon has been reported in Papaver somniferum with data available.
Names & identifiers
- Preferred name
- 3-Methoxy-17-methyl-6,7-didehydro-4,5-epoxymorphinan-6-yl acetate
- IUPAC
- (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
Names & synonyms
3-methoxy-17-methyl-6,7-didehydro-4,5-epoxymorphinan-6-yl acetateRefChem:1068107DTXCID60810804DTXSID00861956Thebaine, acetateThebaine, acetate (ester)Demethyldihydrothebanine acetateSCHEMBL1649199CHEMBL4743744NSC117860NSC404373NSC-404373
Show more names
NS00005004Morphinan-6-ol,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, acetateWLN: T B6566 B6/CO 4ABBC R BX HO PN EU GHT&&TTJ FOV1 JO1 P1Morphinan-6-ol,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5.alpha.)-Morphinan-6-ol,7-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, acetate (ester)
Database identifiers
- CAS
466-90-0- PubChem CID
- 10075
- ChEMBL
CHEMBL4743744
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 619
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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