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    CAS 57664-96-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 57664-96-7, (5alpha)-4,5-epoxy-14-hydroxy-3-methoxymorphinan-6-one, Chembl3527426, Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-, 95q949779d, (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
    Molecular Formula
    C17H19NO4
    Molecular Weight
    301.34  g/mol
    InChI Key
    RIKMCJUNPCRFMW-ISWURRPUSA-N
    FDA UNII
    95Q949779D
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
    2.1.2 InChI
    InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
    2.1.3 InChI Key
    RIKMCJUNPCRFMW-ISWURRPUSA-N
    2.1.4 Canonical SMILES
    COC1=C2C3=C(CC4C5(C3(CCN4)C(O2)C(=O)CC5)O)C=C1
    2.1.5 Isomeric SMILES
    COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4)[C@@H](O2)C(=O)CC5)O)C=C1
    2.2 Other Identifiers
    2.2.1 UNII
    95Q949779D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 57664-96-7

    2. (5alpha)-4,5-epoxy-14-hydroxy-3-methoxymorphinan-6-one

    3. Chembl3527426

    4. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-

    5. 95q949779d

    6. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

    7. Oxykodon

    8. Unii-95q949779d

    9. Einecs 260-887-7

    10. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5.alpha.)-

    11. Schembl4705032

    12. Dtxsid60973261

    13. Chebi:168092

    14. Zinc2572820

    15. Bdbm50505669

    16. Norcodeinone, Dihydro-14-hydroxy-

    17. Q27271817

    18. Oxycodone Hydrochloride Impurity C [ep Impurity]

    19. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)- (9ci)

    20. (1s,5r,13r,17s)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

    21. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzouro[3,2-e]isoquinolin-7-one

    22. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7ah)-one

    2.4 Create Date
    2005-06-01
    3 Chemical and Physical Properties
    Molecular Weight 301.34 g/mol
    Molecular Formula C17H19NO4
    XLogP30.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass301.13140809 g/mol
    Monoisotopic Mass301.13140809 g/mol
    Topological Polar Surface Area67.8 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity525
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1