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    Technical details about Neohesperidin, learn more about the structure, uses, toxicity, action, side effects and more

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    Neohesperidin

    APIs // Active Pharmaceutical Ingredients

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    2D Structure
    1. Also known as: Chembl1885559, Ccg-208528, Ncgc00163601-01, Sr-05000002208, Sr-05000002208-2
    Molecular Formula
    C28H34O15
    Molecular Weight
    610.6  g/mol
    InChI Key
    ARGKVCXINMKCAZ-QGFYHPQASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    2.1.2 InChI
    InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1
    2.1.3 InChI Key
    ARGKVCXINMKCAZ-QGFYHPQASA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl1885559

    2. Ccg-208528

    3. Ncgc00163601-01

    4. Sr-05000002208

    5. Sr-05000002208-2

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 610.6 g/mol
    Molecular Formula C28H34O15
    XLogP3-0.5
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count7
    Exact Mass610.18977037 g/mol
    Monoisotopic Mass610.18977037 g/mol
    Topological Polar Surface Area234 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity940
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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