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    Cephalosporin

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    ANALYTICAL

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    $ API Ref.Price (USD/KG) : 66Xls

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    2D Structure
    Also known as: Chembl1235646, Q27465008, (2r)-2-[(r)-{[(6r)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid, Rec
    Molecular Formula
    C15H21N3O7S
    Molecular Weight
    387.4  g/mol
    InChI Key
    JGKXEMYIHDYWCZ-JFUSQASVSA-N
    A group of broad-spectrum antibiotics first isolated from the Mediterranean fungus ACREMONIUM. They contain the beta-lactam moiety thia-azabicyclo-octenecarboxylic acid also called 7-aminocephalosporanic acid.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-[(R)-[[(6R)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1
    2.1.3 InChI Key
    JGKXEMYIHDYWCZ-JFUSQASVSA-N
    2.1.4 Canonical SMILES
    C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N
    2.1.5 Isomeric SMILES
    C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Acid, Cephalosporanic

    2. Acids, Cephalosporanic

    3. Antibiotic, Cephalosporin

    4. Antibiotics, Cephalosporin

    5. Cephalosporanic Acid

    6. Cephalosporanic Acids

    7. Cephalosporin Antibiotic

    8. Cephalosporin Antibiotics

    9. Cephalosporins

    2.2.2 Depositor-Supplied Synonyms

    1. Chembl1235646

    2. Q27465008

    3. (2r)-2-[(r)-{[(6r)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2h-1,3-thiazine-4-carboxylic Acid

    4. Rec

    2.3 Create Date
    2008-11-26
    3 Chemical and Physical Properties
    Molecular Weight 387.4 g/mol
    Molecular Formula C15H21N3O7S
    XLogP3-3.1
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count10
    Exact Mass387.11002119 g/mol
    Monoisotopic Mass387.11002119 g/mol
    Topological Polar Surface Area205 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity635
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)