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    Vocacapsaicin

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Ca-008, Vocacapsaicin (usan), Vocacapsaicin [usan], Krj8h9bog7, Vocacapsaicin [inn], Chembl4594294
    Molecular Formula
    C26H41N3O4
    Molecular Weight
    459.6  g/mol
    InChI Key
    BXAQOVOOXOHMFY-YRNVUSSQSA-N
    FDA UNII
    KRJ8H9BOG7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(methylaminomethyl)piperidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C26H41N3O4/c1-20(2)11-7-5-6-8-13-25(30)28-18-21-14-15-23(24(17-21)32-4)33-26(31)29-16-10-9-12-22(29)19-27-3/h7,11,14-15,17,20,22,27H,5-6,8-10,12-13,16,18-19H2,1-4H3,(H,28,30)/b11-7+
    2.1.3 InChI Key
    BXAQOVOOXOHMFY-YRNVUSSQSA-N
    2.1.4 Canonical SMILES
    CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)N2CCCCC2CNC)OC
    2.1.5 Isomeric SMILES
    CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)N2CCCCC2CNC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    KRJ8H9BOG7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ca-008

    2. Vocacapsaicin (usan)

    3. Vocacapsaicin [usan]

    4. Krj8h9bog7

    5. Vocacapsaicin [inn]

    6. Chembl4594294

    7. Schembl17767309

    8. Schembl17767310

    9. 2-methoxy-4-(((6e)-8-methylnon-6-enamido)methyl)phenyl (2rs)-2-((methylamino)methyl)piperidine-1-carboxylate

    10. Hy-137459

    11. Cs-0138666

    12. D11714

    13. 1-piperidinecarboxylic Acid, 2-((methylamino)methyl)-, 2-methoxy-4-((((6e)-8-methyl-1-oxo-6-nonen-1-yl)amino)methyl) Phenyl Ester

    2.4 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 459.6 g/mol
    Molecular Formula C26H41N3O4
    XLogP34.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count13
    Exact Mass459.30970680 g/mol
    Monoisotopic Mass459.30970680 g/mol
    Topological Polar Surface Area79.9 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity610
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1