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    Formoterol Fumarate Dihydrate

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    2D Structure
    Also known as: Mls001401438, Chembl1895091, Hms2051p14, Hms2233m10, Ccg-101038, Nc00288
    Molecular Formula
    C23H30N2O9
    Molecular Weight
    478.5  g/mol
    InChI Key
    AXAGNMKWGBWLMO-GQMFVQBYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide;hydrate
    2.1.2 InChI
    InChI=1S/C19H24N2O4.C4H4O4.H2O/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t13-,19+;;/m0../s1
    2.1.3 InChI Key
    AXAGNMKWGBWLMO-GQMFVQBYSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O
    2.1.5 Isomeric SMILES
    C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O.O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Mls001401438

    2. Chembl1895091

    3. Hms2051p14

    4. Hms2233m10

    5. Ccg-101038

    6. Nc00288

    7. Smr000471620

    2.3 Create Date
    2007-12-08
    3 Chemical and Physical Properties
    Molecular Weight 478.5 g/mol
    Molecular Formula C23H30N2O9
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass478.19513054 g/mol
    Monoisotopic Mass478.19513054 g/mol
    Topological Polar Surface Area166 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity507
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3