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  • 4-Sulfocalix[8]arene, Hydrate

  • 4-Sulfocalix[8]arene, Hydrate

    Catalog Number
    ACM137407626-1
    Product Name
    4-Sulfocalix[8]arene, Hydrate
    Structure
    CAS
    137407-62-6
    Category
    Macrocycles
    IUPAC Name
    49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid
    Molecular Weight
    1489.5g/mol
    Molecular Formula
    C56H48O32S8
    Canonical SMILES
    C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C(=CC(=C7)S(=O)(=O)O)CC8=C(C(=CC(=C8)S(=O)(=O)O)CC9=C(C1=CC(=C9)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
    InChI
    InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
    InChI Key
    KCEGJGDGMRAJEP-UHFFFAOYSA-N
    Complexity
    2850
    Covalently-Bonded Unit Count
    1
    Exact Mass
    1487.989439g/mol
    Formal Charge
    0
    Heavy Atom Count
    96
    MeSH Entry Terms
    GL 522-Y-1;GL-522-Y-1
    Monoisotopic Mass
    1487.989439g/mol
    Rotatable Bond Count
    8
    XLogP3
    2.5
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