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Suanfarma Suanfarma

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    Technical details about ALK-001, learn more about the structure, uses, toxicity, action, side effects and more

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    ALK-001

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    DIGITAL CONTENT

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Jn7w3m3oi7, Vitamin a acetate c20-d3
    Molecular Formula
    C22H32O2
    Molecular Weight
    331.5  g/mol
    InChI Key
    QGNJRVVDBSJHIZ-QJZZLBIKSA-N
    FDA UNII
    JN7W3M3OI7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2E,4E,6E,8E)-7-methyl-3-(trideuteriomethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
    2.1.2 InChI
    InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+/i2D3
    2.1.3 InChI Key
    QGNJRVVDBSJHIZ-QJZZLBIKSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
    2.1.5 Isomeric SMILES
    [2H]C([2H])([2H])/C(=C\COC(=O)C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    JN7W3M3OI7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Jn7w3m3oi7

    2. Vitamin A Acetate C20-d3

    2.4 Create Date
    2017-04-27
    3 Chemical and Physical Properties
    Molecular Weight 331.5 g/mol
    Molecular Formula C22H32O2
    XLogP36.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count7
    Exact Mass331.259060497 g/mol
    Monoisotopic Mass331.259060497 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity596
    Isotope Atom Count3
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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