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    Dosmalfate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Schembl1649874, Dtxsid601099444, 122312-55-4, 124779-75-5, 7-[[6-o-(6-deoxy-2,3,4-tri-o-sulfo-alpha-l-mannopyranosyl)-2,3,4-tri-o-sulfo-beta-d-glucopyranosyl]oxy]-2-[4-methoxy-3-(sulfooxy)phenyl]-5-(sulfooxy)-4h-1-benzopyran-4-one
    Molecular Formula
    C28H32O39S8
    Molecular Weight
    1249.1  g/mol
    InChI Key
    YCGANVWZEQAZHF-YFAPSIMESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-methoxy-5-[7-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]oxymethyl]-3,4,5-trisulfooxyoxan-2-yl]oxy-4-oxo-5-sulfooxychromen-2-yl]phenyl] hydrogen sulfate
    2.1.2 InChI
    InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
    2.1.3 InChI Key
    YCGANVWZEQAZHF-YFAPSIMESA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C(=C3)OS(=O)(=O)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C(=C3)OS(=O)(=O)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl1649874

    2. Dtxsid601099444

    3. 122312-55-4

    4. 124779-75-5

    5. 7-[[6-o-(6-deoxy-2,3,4-tri-o-sulfo-alpha-l-mannopyranosyl)-2,3,4-tri-o-sulfo-beta-d-glucopyranosyl]oxy]-2-[4-methoxy-3-(sulfooxy)phenyl]-5-(sulfooxy)-4h-1-benzopyran-4-one

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 1249.1 g/mol
    Molecular Formula C28H32O39S8
    XLogP3-4.9
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count39
    Rotatable Bond Count23
    Exact Mass1247.8286406 g/mol
    Monoisotopic Mass1247.8286406 g/mol
    Topological Polar Surface Area648 Ų
    Heavy Atom Count75
    Formal Charge0
    Complexity2990
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1