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    Alpha-Glucosyl Hesperidin

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 161713-86-6, G0398
    Molecular Formula
    C34H44O20
    Molecular Weight
    772.7  g/mol
    InChI Key
    IMMBLRJLSYJQIZ-UNQGIHKMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-7-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    2.1.2 InChI
    InChI=1S/C34H44O20/c1-11-23(39)25(41)28(44)32(49-11)48-10-21-31(54-34-29(45)26(42)24(40)20(9-35)52-34)27(43)30(46)33(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11?,18-,20?,21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1
    2.1.3 InChI Key
    IMMBLRJLSYJQIZ-UNQGIHKMSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 161713-86-6

    2. G0398

    2.3 Create Date
    2015-11-02
    3 Chemical and Physical Properties
    Molecular Weight 772.7 g/mol
    Molecular Formula C34H44O20
    XLogP3-2.7
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count10
    Exact Mass772.24259379 g/mol
    Monoisotopic Mass772.24259379 g/mol
    Topological Polar Surface Area313 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1230
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count15
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1