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    Ampicillin Mixture With Cloxacillin

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    2D Structure
    Also known as: 37203-95-5, Ampicillin mixture with cloxacillin, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4- thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid,mixt. with 6-(((3-(2-chlorophenyl)-5-methyl-4-isox azolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylic acid
    Molecular Formula
    C35H37ClN6O9S2
    Molecular Weight
    785.3  g/mol
    InChI Key
    QHQUZKWKSZIMPO-VFCPWSTESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C19H18ClN3O5S.C16H19N3O4S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+,17-;9?,10-,11-,14-/m11/s1
    2.1.3 InChI Key
    QHQUZKWKSZIMPO-VFCPWSTESA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
    2.1.5 Isomeric SMILES
    CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1([C@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ampiclox

    2. Viccillin S (combination), Ampicillin Sodium Salt

    3. Viccillin S (combination), Cloxacillin Sodium Salt

    2.2.2 Depositor-Supplied Synonyms

    1. 37203-95-5

    2. Ampicillin Mixture With Cloxacillin

    3. 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4- Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid,mixt. With 6-(((3-(2-chlorophenyl)-5-methyl-4-isox Azolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1- Azabicyclo(3.2.0)heptane-2-carboxylic Acid

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 785.3 g/mol
    Molecular Formula C35H37ClN6O9S2
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count8
    Exact Mass784.1751968 g/mol
    Monoisotopic Mass784.1751968 g/mol
    Topological Polar Surface Area276 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1280
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2