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    CAS 3861-72-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Dihydrothebacone, Dihydrocodeine 6-acetate, 3861-72-1, Codeine, acetyldihydro-, 7,8-dihydrocodeine acetate, Acetyldihydrokodein
    Molecular Formula
    C20H25NO4
    Molecular Weight
    343.4  g/mol
    InChI Key
    LGGDXXJAGWBUSL-BKRJIHRRSA-N
    FDA UNII
    SGY1T84P34
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
    2.1.2 InChI
    InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
    2.1.3 InChI Key
    LGGDXXJAGWBUSL-BKRJIHRRSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C
    2.1.5 Isomeric SMILES
    CC(=O)O[C@H]1CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C
    2.2 Other Identifiers
    2.2.1 UNII
    SGY1T84P34
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Dihydrothebacone

    2. Dihydrocodeine 6-acetate

    3. 3861-72-1

    4. Codeine, Acetyldihydro-

    5. 7,8-dihydrocodeine Acetate

    6. Acetyldihydrokodein

    7. Acetyldihydrokodein [czech]

    8. Acetylcodone

    9. Dea No. 9051

    10. Einecs 223-377-5

    11. Codeine, Dihydro-, Acetate

    12. Unii-sgy1t84p34

    13. Sgy1t84p34

    14. O-acetyldihydrocodeine

    15. 4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-yl Acetat

    16. (5alpha,6alpha)-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl Acetate

    17. Morphinan-6-alpha-ol, 4,5-alpha-epoxy-3-methoxy-17-methyl-, Acetate

    18. Morphinan-6-alpha-ol, 4,5-epoxy-3-methoxy-17-methyl-, Acetate (ester), (5alpha,6alpha)-

    19. [(4r,4ar,7s,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] Acetate

    20. Chembl3092041

    21. Dtxsid30191930

    22. Chebi:135453

    23. Ids-na-002(sect.-2)

    24. Acetyldihydrocodeine [who-dd]

    25. Db01538

    26. Codeine, Dihydro-, Acetate (6ci,7ci)

    27. Ls-91971

    28. Q4673302

    29. 3-methoxy-6-acetoxy-(5.alpha.,6.alpha.)-7,8-didehydro-4,5-epoxy-17-methylmorphinan

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 343.4 g/mol
    Molecular Formula C20H25NO4
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area48
    Heavy Atom Count25
    Formal Charge0
    Complexity568
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    R - Respiratory system

    R05 - Cough and cold preparations

    R05D - Cough suppressants, excl. combinations with expectorants

    R05DA - Opium alkaloids and derivatives

    R05DA12 - Acetyldihydrocodeine