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    Mepolizumab

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    2D Structure
    Also known as:
    Molecular Formula
    C42H66O12
    Molecular Weight
    763.0  g/mol
    InChI Key
    PMOOKBAYUNEHOF-IKHMJLPLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S,4S,5R,6R)-6-[[(4aR,6aR,6bS,8aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyoxane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C42H66O12/c1-37(2)16-18-42(36(50)51)19-17-40(6)21(22(42)20-37)8-11-26-39(5)14-13-27(38(3,4)25(39)12-15-41(26,40)7)53-35-31(47)32(30(46)33(54-35)34(48)49)52-24-10-9-23(43)28(44)29(24)45/h23-33,35,43-47H,8-20H2,1-7H3,(H,48,49)(H,50,51)/t23-,24-,25+,26-,27?,28+,29+,30+,31-,32+,33+,35-,39+,40-,41-,42+/m1/s1
    2.1.3 InChI Key
    PMOOKBAYUNEHOF-IKHMJLPLSA-N
    2.1.4 Canonical SMILES
    CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7CCC(C(C7O)O)O)O)C)C)C)C(=O)O)C
    2.1.5 Isomeric SMILES
    C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]7CC[C@H]([C@@H]([C@H]7O)O)O)O
    2.2 Create Date
    2012-02-15
    3 Chemical and Physical Properties
    Molecular Weight 763.0 g/mol
    Molecular Formula C42H66O12
    XLogP35.1
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count6
    Exact Mass762.45542754 g/mol
    Monoisotopic Mass762.45542754 g/mol
    Topological Polar Surface Area203 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1530
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1