Products 112242-13-4

CAS 112242-13-4 is the registry number for Nalbuphine Impurity 4. Offered by: Chemat Brand. Available pack sizes: on request.

Nalbuphine Impurity 4
Chemat Brand
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  • Variants: 1
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Structural formula: {0} (CAS {1})

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol (CAS 112242-13-4) is a chemical compound with the molecular formula C21H27NO5 and a molecular weight of 373.4 g/mol. IUPAC name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol. InChIKey: VNAJXCWITSAQND-XDNZDFORSA-N.

Identity
Molecular formulaC21H27NO5
Molecular weight373.4 g/mol
IUPAC name(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
InChIKeyVNAJXCWITSAQND-XDNZDFORSA-N
SMILESC1CC(C1)C[N+]2(CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O)[O-]

Computed by PubChem (NCBI)

Synonyms: nalbuphine N-oxide, Nalbuphine Impurity 4, Naltrexone impurity 30
Isomers (same molecular formula)
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate C21H27NO5
(4R,4aS,7S,7aR,12bS)-3-[(3-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol C21H27NO5
(4R,4aS,7S,7aR,12bS)-3-[(2-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol C21H27NO5
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,10-triol C21H27NO5