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    Chemistry

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    Also known as: Flucloxacillin magnesium, Flucloxacillin magnesium anhydrous, 1l80i8up9c, 40182-54-5, Floxapen (tn), Unii-1l80i8up9c
    Molecular Formula
    C38H32Cl2F2MgN6O10S2
    Molecular Weight
    930.0  g/mol
    InChI Key
    LYQDZCZZTPNAIP-VZHMHXRYSA-L
    FDA UNII
    1L80I8UP9C
    Flucloxacillin Magnesium
    1 2D Structure

    Flucloxacillin Magnesium

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    magnesium;(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
    2.1.2 InChI
    InChI=1S/2C19H17ClFN3O5S.Mg/c2*1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h2*4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;;+2/p-2/t2*13-,14+,17-;/m11./s1
    2.1.3 InChI Key
    LYQDZCZZTPNAIP-VZHMHXRYSA-L
    2.1.4 Canonical SMILES
    CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Mg+2]
    2.1.5 Isomeric SMILES
    CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Mg+2]
    2.2 Other Identifiers
    2.2.1 UNII
    1L80I8UP9C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Flucloxacillin Magnesium

    2. Flucloxacillin Magnesium Anhydrous

    3. 1l80i8up9c

    4. 40182-54-5

    5. Floxapen (tn)

    6. Unii-1l80i8up9c

    7. Dtxsid60193184

    8. Flucloxacillin Magnesium [who-dd]

    9. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s(2alpha,5alpha,6beta)), Magnesium Salt

    10. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Magnesium Complex, (2s-(2alpha,5alpha,6beta))-

    11. D08017

    12. Q27252562

    13. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s(2.alpha.,5.alpha.,6.beta.)), Magnesium Salt

    14. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Magnesium Complex, (2s-(2.alpha.,5.alpha.,6.beta.))-

    2.4 Create Date
    2009-11-09
    3 Chemical and Physical Properties
    Molecular Weight 930.0 g/mol
    Molecular Formula C38H32Cl2F2MgN6O10S2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count6
    Exact Mass928.0816870 g/mol
    Monoisotopic Mass928.0816870 g/mol
    Topological Polar Surface Area282 Ų
    Heavy Atom Count61
    Formal Charge0
    Complexity752
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

    API Reference Price

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    02-Mar-2021
    07-Nov-2023
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