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    Mupirocin Calcium

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    2D Structure
    Also known as:
    Molecular Formula
    C52H92CaO20+2
    Molecular Weight
    1077.4  g/mol
    InChI Key
    DDHVILIIHBIMQU-DFAKSDJVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;9-[(E)-4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid;dihydrate
    2.1.2 InChI
    InChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/b2*16-13+;;;
    2.1.3 InChI Key
    DDHVILIIHBIMQU-DFAKSDJVSA-N
    2.1.4 Canonical SMILES
    CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O.CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O.O.O.[Ca+2]
    2.1.5 Isomeric SMILES
    CC(C(O)C)C1OC1CC2C(C(C(OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)O)O.CC(C(O)C)C1OC1CC2C(C(C(OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)O)O.O.O.[Ca+2]
    2.2 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 1077.4 g/mol
    Molecular Formula C52H92CaO20+2
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count34
    Exact Mass1076.5807862 g/mol
    Monoisotopic Mass1076.5807862 g/mol
    Topological Polar Surface Area294 Ų
    Heavy Atom Count73
    Formal Charge2
    Complexity694
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count16
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5