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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 28973-48-0, 3-methoxymorphinan-17-carbaldehyde, Dtxsid00951588, Zinc38601988, Morphinan-17-carboxaldehyde,3-methoxy-,(9a,13a,14a)-(9ci)
    Molecular Formula
    C18H23NO2
    Molecular Weight
    285.4  g/mol
    InChI Key
    FZNYYMPPLIJMRC-KBAYOESNSA-N
    CAS 28973-48-0
    1 2D Structure

    CAS 28973-48-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,9R,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
    2.1.2 InChI
    InChI=1S/C18H23NO2/c1-21-14-6-5-13-10-17-15-4-2-3-7-18(15,16(13)11-14)8-9-19(17)12-20/h5-6,11-12,15,17H,2-4,7-10H2,1H3/t15-,17-,18-/m1/s1
    2.1.3 InChI Key
    FZNYYMPPLIJMRC-KBAYOESNSA-N
    2.1.4 Canonical SMILES
    COC1=CC2=C(CC3C4C2(CCCC4)CCN3C=O)C=C1
    2.1.5 Isomeric SMILES
    COC1=CC2=C(C[C@@H]3[C@@H]4[C@@]2(CCCC4)CCN3C=O)C=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 28973-48-0

    2. 3-methoxymorphinan-17-carbaldehyde

    3. Dtxsid00951588

    4. Zinc38601988

    5. Morphinan-17-carboxaldehyde,3-methoxy-,(9a,13a,14a)-(9ci)

    2.3 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 285.4 g/mol
    Molecular Formula C18H23NO2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass285.172878976 g/mol
    Monoisotopic Mass285.172878976 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity412
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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