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    Ulcogant

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Chembl2367706
    Molecular Formula
    C11H92Al16O75S8
    Molecular Weight
    2113.0  g/mol
    InChI Key
    NUHHJMFRWCBRBN-RBQAPOGLSA-F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 InChI
    InChI=1S/C11H20O35S8.16Al.40H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;;;;;;;;;40*1H2/q;;;;;;;;;8*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................................../s1
    2.1.2 InChI Key
    NUHHJMFRWCBRBN-RBQAPOGLSA-F
    2.1.3 Canonical SMILES
    C(C1C(C(C(C(O1)OC2(C(C(C(O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al]
    2.1.4 Isomeric SMILES
    C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl2367706

    2.3 Create Date
    2014-04-03
    3 Chemical and Physical Properties
    Molecular Weight 2113.0 g/mol
    Molecular Formula C11H92Al16O75S8
    Hydrogen Bond Donor Count40
    Hydrogen Bond Acceptor Count75
    Rotatable Bond Count36
    Exact Mass2111.819683 g/mol
    Monoisotopic Mass2111.819683 g/mol
    Topological Polar Surface Area556 Ų
    Heavy Atom Count110
    Formal Charge0
    Complexity2400
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count49
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