Morphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-17-methyl-

HCID 4253
Substructure searchFind similar structures

Basic information

Standard SMILES
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
InChIKey
BQJCRHHNABKAKU-UHFFFAOYSA-N
Molecular formula
C17H19NO3
Average molar mass
285.34 g/mol
Monoisotopic mass
285.13649347

Names & identifiers

Preferred name
Morphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-17-methyl-
IUPAC
3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

Names & synonyms

Morphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-17-methyl-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline-7,9-diol3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diolRefChem:1089870Morphinan-3,6.alpha.-diol, 7,8-didehydro-4,5.alpha.-epoxy-17-methyl-Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5.alpha.,6.alpha.)-Kadain(5.alpha.,6.alpha.)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diolSCHEMBL10031250BDBM86258BQJCRHHNABKAKU-UHFFFAOYSA-NNSC_5980
Show more names
CAS_23552-18-3L000799

Database identifiers

PubChem CID
4253
Nikkaji
J23.937B

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
52.9 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
21

Experimental & physicochemical properties

Melting Point254 - 256.4 °C
Physical DescriptionSolid
Kovats Retention Index · 2 items

2455；2399；2406；2397.5；2406；2425；2438；2423；2400；2460；2435；2454；2454；2445；2431.8；2442.2；2425；2446；2455；2440

2535.3；2479；2418.7；2432.5

Chemistry & industry

Pharmacology

Metabolism/MetabolitesMorphine is a known human metabolite of ethylmorphine.
Cellular LocationsCytoplasm；Extracellular

Related reactions

7 records
New reaction record

Linked notes

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