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    EINECS 266-205-4

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 66163-79-9, Einecs 266-205-4, Einecs 268-528-6, Schembl4190569, Dtxsid10984640, (6r-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, compound with n,n'-dibenzylethylenediamine
    Molecular Formula
    C33H37N5O6S2
    Molecular Weight
    663.8  g/mol
    InChI Key
    JZLUDZCHWAMNDD-OALZAMAHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine
    2.1.2 InChI
    InChI=1S/C17H17N3O6S2.C16H20N2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t13-,16-;/m1./s1
    2.1.3 InChI Key
    JZLUDZCHWAMNDD-OALZAMAHSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2
    2.1.5 Isomeric SMILES
    CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 66163-79-9

    2. Einecs 266-205-4

    3. Einecs 268-528-6

    4. Schembl4190569

    5. Dtxsid10984640

    6. (6r-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, Compound With N,n'-dibenzylethylenediamine

    7. 68121-47-1

    8. (6r-trans)-3-(acetoxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, Compound With N,n'-bis(phenylmethyl)ethylenediamine (1:1)

    9. 3-[(acetyloxy)methyl]-7-({1-hydroxy-2-[(pyridin-4-yl)sulfanyl]ethylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid--n~1~,n~2~-dibenzylethane-1,2-diamine (1/1)

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 663.8 g/mol
    Molecular Formula C33H37N5O6S2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count15
    Exact Mass663.21852626 g/mol
    Monoisotopic Mass663.21852626 g/mol
    Topological Polar Surface Area201 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity878
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2