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    GCLE

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 4-methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate, Mfcd00191253, Schembl9097187, Dtxsid00869417, 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate, Act03151
    Molecular Formula
    C24H23ClN2O5S
    Molecular Weight
    487.0  g/mol
    InChI Key
    KFCMZNUGNLCSJQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-methoxyphenyl)methyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)
    2.1.3 InChI Key
    KFCMZNUGNLCSJQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CC4=CC=CC=C4)CCl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4-methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate

    2. Mfcd00191253

    3. Schembl9097187

    4. Dtxsid00869417

    5. 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate

    6. Act03151

    7. Bcp31228

    8. Akos015964643

    9. Ac-7598

    10. Ls-15044

    11. Sy059948

    12. Db-040515

    13. Ft-0602613

    14. 7-phenglacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester

    15. (4-methoxyphenyl)methyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    16. 3-(chloromethyl)-7-(phenylacetylamino)-8-oxo-1-aza-5-thiabicyclo[4.2.0]octa-2-ene-2-carboxylic Acid 4-methoxybenzyl Ester

    17. 4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 487.0 g/mol
    Molecular Formula C24H23ClN2O5S
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass486.1016207 g/mol
    Monoisotopic Mass486.1016207 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity777
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1