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    Chemistry

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    Also known as:
    Molecular Formula
    C26H26N8O11S2
    Molecular Weight
    690.7  g/mol
    InChI Key
    ZVOFDXNPQLQATI-YAIQPWLKSA-N
    Ceftobiprole Medocaril
    1 2D Structure

    Ceftobiprole Medocaril

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitrosoacetyl]amino]-3-[(E)-[1-[(3R)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,31H,2-5,7-9H2,1H3,(H2,27,29)(H,28,35)(H,38,39)/b11-6+,18-15-/t13-,16-,22-/m1/s1
    2.1.3 InChI Key
    ZVOFDXNPQLQATI-YAIQPWLKSA-N
    2.1.4 Canonical SMILES
    CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)NC(=O)C(=C6NSC(=N6)N)N=O)SC4)C(=O)O)C3=O
    2.1.5 Isomeric SMILES
    CC1=C(OC(=O)O1)COC(=O)N2CC[C@H](C2)N3CC/C(=C\C4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=C\6/NSC(=N6)N)/N=O)SC4)C(=O)O)/C3=O
    2.2 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 690.7 g/mol
    Molecular Formula C26H26N8O11S2
    XLogP3-0.8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count8
    Exact Mass690.11624602 g/mol
    Monoisotopic Mass690.11624602 g/mol
    Topological Polar Surface Area303 A^2
    Heavy Atom Count47
    Formal Charge0
    Complexity1670
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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