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    BUILDING BLOCK

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    Chemistry

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    Also known as: Ex-a732
    Molecular Formula
    C26H44NO3-
    Molecular Weight
    418.6  g/mol
    InChI Key
    SBFFPOWNFONUBK-UHFFFAOYSA-M
    CAS 58493-50-8
    1 2D Structure

    CAS 58493-50-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(4-hydroxy-3-methoxyphenyl)methyl]octadecanimidate
    2.1.2 InChI
    InChI=1S/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-18,22H2,1-2H3,(H,27,29)/p-1
    2.1.3 InChI Key
    SBFFPOWNFONUBK-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCCCC(=NCC1=CC(=C(C=C1)O)OC)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ex-a732

    2.3 Create Date
    2016-09-06
    3 Chemical and Physical Properties
    Molecular Weight 418.6 g/mol
    Molecular Formula C26H44NO3-
    XLogP310.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count19
    Exact Mass418.33211927 g/mol
    Monoisotopic Mass418.33211927 g/mol
    Topological Polar Surface Area64.9 Ų
    Heavy Atom Count30
    Formal Charge-1
    Complexity413
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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