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    myo-Inositol, hexa-3-pyridinecarboxylate, mixt. with 2-(4-chlorophenoxy)-2-methylpropanoic acid

    PharmaCompass
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    2D Structure
    Also known as: 57456-45-8, 2-(4-chlorophenoxy)-2-methylpropanoic acid;[2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate, Clofibrate - inositol hexanicotinate mixture, Inositol hexanicotinate - clofibrate mixture, Clofibrate mixture with inositol hexanicotinate, Clofibrate - inositol nicotinate
    Molecular Formula
    C52H41ClN6O15
    Molecular Weight
    1025.4  g/mol
    InChI Key
    GMZMSRVZQKDYFL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-chlorophenoxy)-2-methylpropanoic acid;[2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C42H30N6O12.C10H11ClO3/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27;1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h1-24,31-36H;3-6H,1-2H3,(H,12,13)
    2.1.3 InChI Key
    GMZMSRVZQKDYFL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl.C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Clofibrate - Inositol Nicotinate

    2. Clofibrate, Inositol Nicotinate Drug Combination

    3. Liporeduct

    2.2.2 Depositor-Supplied Synonyms

    1. 57456-45-8

    2. 2-(4-chlorophenoxy)-2-methylpropanoic Acid;[2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] Pyridine-3-carboxylate

    3. Clofibrate - Inositol Hexanicotinate Mixture

    4. Inositol Hexanicotinate - Clofibrate Mixture

    5. Clofibrate Mixture With Inositol Hexanicotinate

    6. Clofibrate - Inositol Nicotinate

    7. Clofibrate, Inositol Nicotinate Drug Combination

    8. Myo-inositol, Hexa-3-pyridinecarboxylate, Mixt. With 2-(4-chlorophenoxy)-2-methylpropanoic Acid

    2.3 Create Date
    2007-01-09
    3 Chemical and Physical Properties
    Molecular Weight 1025.4 g/mol
    Molecular Formula C52H41ClN6O15
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count21
    Exact Mass1024.2318423 g/mol
    Monoisotopic Mass1024.2318423 g/mol
    Topological Polar Surface Area282 Ų
    Heavy Atom Count74
    Formal Charge0
    Complexity1420
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2