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    Vescalagin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Castalagin, 24312-00-3, 36001-47-5, Nsc297535, 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone, Unii-bz58qsx2mq
    Molecular Formula
    C41H26O26
    Molecular Weight
    934.6  g/mol
    InChI Key
    UDYKDZHZAKSYCO-UHFFFAOYSA-N
    7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1,.0,.0,.0,.0,.0,.0,]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone is a natural product found in Punica granatum, Quercus alba, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
    2.1.2 InChI
    InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
    2.1.3 InChI Key
    UDYKDZHZAKSYCO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Castalagin

    2. Vescalagin, (33beta)-isomer

    3. Vescalene

    4. Vescalin

    2.2.2 Depositor-Supplied Synonyms

    1. Castalagin

    2. 24312-00-3

    3. 36001-47-5

    4. Nsc297535

    5. 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

    6. Unii-bz58qsx2mq

    7. Bz58qsx2mq

    8. Ce78qaz4u2

    9. Vescalagin, (33beta)-

    10. Nsc297812

    11. Nsc-297535

    12. Nsc-297812

    13. Nsc 297535

    14. Nsc 297812

    15. Unii-ce78qaz4u2

    16. Chembl607711

    17. Schembl12477174

    18. Dtxsid201029283

    19. Q5049581

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 934.6 g/mol
    Molecular Formula C41H26O26
    XLogP30.9
    Hydrogen Bond Donor Count16
    Hydrogen Bond Acceptor Count26
    Rotatable Bond Count0
    Exact Mass934.07123093 g/mol
    Monoisotopic Mass934.07123093 g/mol
    Topological Polar Surface Area455 Ų
    Heavy Atom Count67
    Formal Charge0
    Complexity1960
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count5
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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