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    Sultamicillin Tosilate Dihydrate

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Unasyn (tn), 2m66qx49zz, Sultamicillin tosilate hydrate, Sultamicillin tosilate dihydrate, Sultamicillin tosilate hydrate (jp17), Sultamicillin tosilate hydrate [jan]
    Molecular Formula
    C32H42N4O14S3
    Molecular Weight
    802.9  g/mol
    InChI Key
    KNVDAMRBJYZXRW-ZAKZIJIGSA-N
    FDA UNII
    2M66QX49ZZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-46-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;4-methylbenzenesulfonic acid;dihydrate
    2.1.2 InChI
    InChI=1S/C25H30N4O9S2.C7H8O3S.2H2O/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10;;/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10);2*1H2/t14-,15-,16-,17+,18+,21-;;;/m1.../s1
    2.1.3 InChI Key
    KNVDAMRBJYZXRW-ZAKZIJIGSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C.O.O
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C.O.O
    2.2 Other Identifiers
    2.2.1 UNII
    2M66QX49ZZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Unasyn (tn)

    2. 2m66qx49zz

    3. Sultamicillin Tosilate Hydrate

    4. Sultamicillin Tosilate Dihydrate

    5. Sultamicillin Tosilate Hydrate (jp17)

    6. Sultamicillin Tosilate Hydrate [jan]

    7. D01668

    8. Sultamicillin Tosilate Dihydrate [who-dd]

    9. Q27254937

    10. Sultamicillin Tosilate Dihydrate [ep Monograph]

    2.4 Create Date
    2005-10-11
    3 Chemical and Physical Properties
    Molecular Weight 802.9 g/mol
    Molecular Formula C32H42N4O14S3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count10
    Exact Mass802.18596555 g/mol
    Monoisotopic Mass802.18596555 g/mol
    Topological Polar Surface Area281 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1450
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4