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    6''-O-Acetylgenistin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 73566-30-0, Tm9dkf05sx, 6"-o-acetylgenistin, 6'-o-acetylgenistin, Genistin 6''-o-acetate, 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside
    Molecular Formula
    C23H22O11
    Molecular Weight
    474.4  g/mol
    InChI Key
    DXWGBJJLEDQBKS-LDBVRRDLSA-N
    FDA UNII
    TM9DKF05SX
    6''-O-acetylgenistin is a natural product found in Hibiscus syriacus, Glycine, and Glycine max with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
    2.1.2 InChI
    InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1
    2.1.3 InChI Key
    DXWGBJJLEDQBKS-LDBVRRDLSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O
    2.1.5 Isomeric SMILES
    CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    TM9DKF05SX
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 73566-30-0

    2. Tm9dkf05sx

    3. 6"-o-acetylgenistin

    4. 6'-o-acetylgenistin

    5. Genistin 6''-o-acetate

    6. 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside

    7. Unii-tm9dkf05sx

    8. 6-o-acetyl Genistin

    9. Dtxsid10994345

    10. Hy-n4070

    11. Zinc15657766

    12. Akos030211064

    13. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl Acetate

    14. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-

    15. Cs-0030644

    16. W-203678

    17. Q27290020

    18. Acetyl Genistin (constituent Of Soy Isoflavones) [dsc]

    19. 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-acetylhexopyranoside

    20. ((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yloxy)tetrahydro-2h-pyran-2-yl)methyl Acetate

    21. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 474.4 g/mol
    Molecular Formula C23H22O11
    XLogP30.9
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count6
    Exact Mass474.11621151 g/mol
    Monoisotopic Mass474.11621151 g/mol
    Topological Polar Surface Area172 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity777
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1