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    Berberine Chloride Hydrate

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 141433-60-5, 68030-18-2, 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride hydrate, Berberine (chloride hydrate), Natural yellow 18 chloride hydrate, Natural yellow 18
    Molecular Formula
    C20H20ClNO5
    Molecular Weight
    389.8  g/mol
    InChI Key
    BPNJXFPOPCFZOC-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;hydrate
    2.1.2 InChI
    InChI=1S/C20H18NO4.ClH.H2O/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;;/h3-4,7-10H,5-6,11H2,1-2H3;1H;1H2/q+1;;/p-1
    2.1.3 InChI Key
    BPNJXFPOPCFZOC-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 141433-60-5

    2. 68030-18-2

    3. 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium Chloride Hydrate

    4. Berberine (chloride Hydrate)

    5. Natural Yellow 18 Chloride Hydrate

    6. Natural Yellow 18

    7. 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;hydrate

    8. Berberinium Chloride Hydrate

    9. Kyoberin (tn)

    10. Starbld0019672

    11. Berberine Chloride Xhydrate

    12. Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, Chloride, Monohydrate

    13. Schembl1373393

    14. Dtxsid20987465

    15. Bcp28194

    16. Berberine Chloride Hydrate (jp17)

    17. Mfcd00149997

    18. Akos015895426

    19. Ac-4573

    20. Cs-3213

    21. Fs-4088

    22. Hy-17577

    23. Db-042565

    24. Ft-0631162

    25. Berberine Chloride Hydrate, 97%, Water <17%

    26. D01250

    27. D78345

    28. A885677

    29. 9,10-dimethoxy-5,6-dihydro-2h-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium Chloride--water (1/1/1)

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 389.8 g/mol
    Molecular Formula C20H20ClNO5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass389.1030004 g/mol
    Monoisotopic Mass389.1030004 g/mol
    Topological Polar Surface Area41.8 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity488
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3