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    Doxycycline Calcium

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 94088-85-4, Dicalcium;(4s,4ar,5s,5ar,6r,12ar)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-1,5,10,11-tetrolate
    Molecular Formula
    C22H20Ca2N2O8
    Molecular Weight
    520.6  g/mol
    InChI Key
    ZIHZIEZHQRIBEL-QFWOMMJSSA-K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
    2.1.2 InChI
    InChI=1S/C22H23N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25-26,30,32H,1-3H3,(H2,23,31);;/q-1;2*+2/p-3/t7-,10+,14+,15-,17-,22-;;/m0../s1
    2.1.3 InChI Key
    ZIHZIEZHQRIBEL-QFWOMMJSSA-K
    2.1.4 Canonical SMILES
    CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 94088-85-4

    2. Dicalcium;(4s,4ar,5s,5ar,6r,12ar)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-1,5,10,11-tetrolate

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 520.6 g/mol
    Molecular Formula C22H20Ca2N2O8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count2
    Exact Mass520.0471473 g/mol
    Monoisotopic Mass520.0471473 g/mol
    Topological Polar Surface Area193 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity956
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3