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    Technical details about UNII-NR4B2SX17S, learn more about the structure, uses, toxicity, action, side effects and more

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    UNII-NR4B2SX17S

    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

    Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

    2D Structure
    1. Also known as: Calcium chlortetracycline, Chlorotetracycline calcium salt, Calcium-chlortetracycline complex, Chlortetracycline calcium complex, Nr4b2sx17s, Chlortetracycline calcium complex [green book]
    Molecular Formula
    C44H44CaCl2N4O16
    Molecular Weight
    995.8  g/mol
    InChI Key
    ZAGFECIBMLCDQK-NAUDNZITSA-L
    FDA UNII
    NR4B2SX17S
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;(4S,4aS,5aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
    2.1.2 InChI
    InChI=1S/2C22H23ClN2O8.Ca/c2*1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h2*4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/q;;+2/p-2/t2*7-,8-,15-,21-,22-;/m00./s1
    2.1.3 InChI Key
    ZAGFECIBMLCDQK-NAUDNZITSA-L
    2.1.4 Canonical SMILES
    CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.[Ca+2]
    2.1.5 Isomeric SMILES
    C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    NR4B2SX17S
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Calcium Chlortetracycline

    2. Chlorotetracycline Calcium Salt

    3. Calcium-chlortetracycline Complex

    4. Chlortetracycline Calcium Complex

    5. Nr4b2sx17s

    6. Chlortetracycline Calcium Complex [green Book]

    7. 57122-99-3

    8. 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Calcium Salt

    9. Chlortetracycline Calcium [who-dd]

    10. Unii-nr4b2sx17s

    11. 2-naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (2:1), (4s-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-

    12. Q27285004

    13. 2-naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (2:1), (4s-(4.alpha.,4a.alpha.,5a.alpha.,6.beta.,12a.alpha.))-

    2.4 Create Date
    2015-02-20
    3 Chemical and Physical Properties
    Molecular Weight 995.8 g/mol
    Molecular Formula C44H44CaCl2N4O16
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count4
    Exact Mass994.1755276 g/mol
    Monoisotopic Mass994.1755276 g/mol
    Topological Polar Surface Area369 Ų
    Heavy Atom Count67
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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