3,6alpha-Dihydroxy-17,17-dimethyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-17-ium iodide

HCID 166993

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Basic information

CAS: 14215-79-3
Standard SMILES: C[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3C1C5.[I-]
InChIKey: AJQDRZKRPDONTA-RUYLODGDSA-N
Molecular formula: C18H22INO3
Average molar mass: 427.3 g/mol
Monoisotopic mass: 427.06444

Names & identifiers

Preferred name: 3,6alpha-Dihydroxy-17,17-dimethyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-17-ium iodide
IUPAC: (4aR,7S,7aR,12bS)-3,3-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol iodide

Names & synonyms

DTXSID802765693,6alpha-Dihydroxy-17,17-dimethyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-17-ium iodideA)-3,6-dihydroxy-17,17-dimethyl-7,8-didehydro-4,5-epoxymorphinan-17-ium iodide

Database identifiers

CAS: 14215-79-3
PubChem CID: 166993
DTXSID: DTXSID80276569

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 23
Formal charge: 0
Complexity: 532

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