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    Also known as: 1234990-04-5, Schembl5465347, Act05297, Amy14334, Zinc48056554, Akos015920488
    Molecular Formula
    C11H16O7
    Molecular Weight
    260.24  g/mol
    InChI Key
    JTPRLNHAKSDJJX-DADVEIPYSA-N
    CAS 1234990-04-5
    1 2D Structure

    CAS 1234990-04-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione
    2.1.2 InChI
    InChI=1S/C11H16O7/c1-5(12)9(16)11(18,8(4)15)10(17,6(2)13)7(3)14/h6,13,17-18H,1-4H3/t6-,10+,11+/m1/s1
    2.1.3 InChI Key
    JTPRLNHAKSDJJX-DADVEIPYSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)C)(C(C(=O)C)(C(=O)C(=O)C)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@](C(=O)C)([C@](C(=O)C)(C(=O)C(=O)C)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1234990-04-5

    2. Schembl5465347

    3. Act05297

    4. Amy14334

    5. Zinc48056554

    6. Akos015920488

    7. Ds-1559

    2.3 Create Date
    2011-06-21
    3 Chemical and Physical Properties
    Molecular Weight 260.24 g/mol
    Molecular Formula C11H16O7
    XLogP3-2.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass260.08960285 g/mol
    Monoisotopic Mass260.08960285 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity414
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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