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    Cefiderocol sulfate tosylate

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    2D Structure
    Also known as: Gsk2696266d, S-649266d, Ttp8lbp45d, Cefiderocol sulfate tosylate [usan], Gsk-2696266d, 2135543-94-9
    Molecular Formula
    C118H138Cl3N21O47S11
    Molecular Weight
    3061.6  g/mol
    InChI Key
    QNMVZYPDWLKAJC-RXVBEKIDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;sulfate;hydrate
    2.1.2 InChI
    InChI=1S/3C30H34ClN7O10S2.4C7H8O3S.H2O4S.H2O/c3*1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31;4*1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4;/h3*5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47);4*2-5H,1H3,(H,8,9,10);(H2,1,2,3,4);1H2/t3*20-,26-;;;;;;/m111....../s1
    2.1.3 InChI Key
    QNMVZYPDWLKAJC-RXVBEKIDSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O.CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O.CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O.O.[O-]S(=O)(=O)[O-]
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]3(CCCC3)CCNC(=O)C4=C(C(=C(C=C4)O)O)Cl)/C5=CSC(=N5)N)(C(=O)O)C.CC(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]3(CCCC3)CCNC(=O)C4=C(C(=C(C=C4)O)O)Cl)/C5=CSC(=N5)N)(C(=O)O)C.CC(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]3(CCCC3)CCNC(=O)C4=C(C(=C(C=C4)O)O)Cl)/C5=CSC(=N5)N)(C(=O)O)C.O.[O-]S(=O)(=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Gsk2696266d

    2. S-649266d

    3. Ttp8lbp45d

    4. Cefiderocol Sulfate Tosylate [usan]

    5. Gsk-2696266d

    6. 2135543-94-9

    7. Unii-ttp8lbp45d

    8. Chembl4297211

    9. 1-(((6r,7r)-7-((2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-(2-(2-chloro-3,4-dihydroxybenzamido)ethyl)pyrrolidin-1-ium 4-methylbenzenesulfonate, 4-methylbenzenesulfonic Acid, Sulfate, Hydrate (3:1:1:3:?)

    10. Pyrrolidinium, 1-(((6r,7r)-7-(((2z)-2-(2-amino-4-thiazolyl)-2-((1-carboxy- 1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1- Azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-(2-((2-chloro-3,4- Dihydroxybenzoyl)amino)ethyl)-, 4-methylbenzenesulfonate Sulfate, 4-methylbenzenesulfonate, Hydrate (3:1:1:3:?)

    2.3 Create Date
    2017-12-10
    3 Chemical and Physical Properties
    Molecular Weight 3061.6 g/mol
    Molecular Formula C118H138Cl3N21O47S11
    Hydrogen Bond Donor Count25
    Hydrogen Bond Acceptor Count62
    Rotatable Bond Count42
    Exact Mass3058.508091 g/mol
    Monoisotopic Mass3057.504737 g/mol
    Topological Polar Surface Area1270 Ų
    Heavy Atom Count200
    Formal Charge0
    Complexity1910
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count9
    4 Pharmacology and Biochemistry
    4.1 FDA Pharmacological Classification
    4.1.1 Pharmacological Classes
    Cephalosporins [CS]; Cephalosporin Antibacterial [EPC]