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    Technical details about CAS 36923-21-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 36923-21-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 36923-21-4, Diphenylmethyl 7beta-amino-3-cephem-4-carboxylate, 7beta-amino-3-cephem-4-carboxylic acid diphenylmethyl ester, Schembl10428924, Mfcd23701579, Zinc33983395
    Molecular Formula
    C20H18N2O3S
    Molecular Weight
    366.4  g/mol
    InChI Key
    NYYBPASOTOAXQW-VQIMIIECSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzhydryl (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19-/m1/s1
    2.1.3 InChI Key
    NYYBPASOTOAXQW-VQIMIIECSA-N
    2.1.4 Canonical SMILES
    C1C=C(N2C(S1)C(C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C1C=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 36923-21-4

    2. Diphenylmethyl 7beta-amino-3-cephem-4-carboxylate

    3. 7beta-amino-3-cephem-4-carboxylic Acid Diphenylmethyl Ester

    4. Schembl10428924

    5. Mfcd23701579

    6. Zinc33983395

    7. Akos016009411

    8. Ds-5232

    9. Cs-0156526

    10. D5234

    11. A823454

    12. 7beta-amino-3-cephem-4-carboxylic Acid Benzhydryl Ester

    13. 7beta-amino-ceph-3-em-4-carboxylic Acid Diphenylmethyl Ester

    14. (6r,7r)-benzhydryl7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    15. Benzhydryl (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    16. (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Benzhydryl Ester

    17. (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]octa-2-ene-2-carboxylic Acid Diphenylmethyl Ester

    18. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-8-oxo-,diphenylmethyl Ester, (6r,7r)-

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 366.4 g/mol
    Molecular Formula C20H18N2O3S
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass366.10381361 g/mol
    Monoisotopic Mass366.10381361 g/mol
    Topological Polar Surface Area97.9 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity564
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1