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    Also known as: 23312-56-3, Spectinomycin sulphate, Actinospectacin, Trobicin, Bz0h4tlf9x, Nsc100859
    Molecular Formula
    C14H26N2O11S
    Molecular Weight
    430.43  g/mol
    InChI Key
    XGBFWQUQYQIFLB-MTTMTQIXSA-N
    FDA UNII
    BZ0H4TLF9X
    Spectinomycin Sulphate
    An antibiotic produced by Streptomyces spectabilis. It is active against gram-negative bacteria and used for the treatment of gonorrhea.
    1 2D Structure

    Spectinomycin Sulphate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sulfuric acid;(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
    2.1.2 InChI
    InChI=1S/C14H24N2O7.H2O4S/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4)/t5-,7-,8+,9+,10+,11-,12-,13+,14+;/m1./s1
    2.1.3 InChI Key
    XGBFWQUQYQIFLB-MTTMTQIXSA-N
    2.1.4 Canonical SMILES
    CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.OS(=O)(=O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    BZ0H4TLF9X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Actinospectacin

    2. Adspec

    3. Ferkel Spectam

    4. Kempi

    5. Prospec

    6. Salmosan T

    7. Salmosan-t

    8. Spectam

    9. Spectam, Ferkel

    10. Spectinomycin

    11. Spectinomycin Dihydrochloride, Anhydrous

    12. Spectinomycin Dihydrochloride, Pentahydrate

    13. Spectinomycin Hydrochloride

    14. Stanilo

    15. Trobicin

    2.3.2 Depositor-Supplied Synonyms

    1. 23312-56-3

    2. Spectinomycin Sulphate

    3. Actinospectacin

    4. Trobicin

    5. Bz0h4tlf9x

    6. Nsc100859

    7. Xk 43-1

    8. Sulfuric Acid;(1r,3s,5r,8r,10r,11s,12s,13r,14s)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one

    9. U 18409

    10. Unii-bz0h4tlf9x

    11. Togamycin Sulfate (1:1)

    12. Einecs 245-578-7

    13. Mfcd00270185

    14. Actinospectacin Sulfate

    15. Schembl134977

    16. Actinospectacin Sulphate

    17. Chembl1969020

    18. Dtxsid40945986

    19. Yaa31256

    20. Nsc-100859

    21. Q-201733

    22. Q27274974

    23. (2r-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.))-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4h-pyrano(2,3-b)(1,4)benzodioxin-4-one Sulfate

    24. (2r-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.))-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4h-pyrano(2,3-b)(1,4)benzodioxin-4-one Sulphate

    25. 4h-pyrano(2,3-b)(1,4)benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-, Sulfate (1:1)

    26. 4h-pyrano(2,3-b)(1,4)benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-, Sulphate (1:1)

    27. 4h-pyrano(2,3-b)(1,4)benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, Sulfate (1:1) (salt)

    28. 4h-pyrano(2,3-b)(1,4)benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, Sulphate (1:1) (salt)

    29. 4h-pyrano[2,4]benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2r-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.)]-, Sulfate (1:1) (salt)

    30. Sulfuric Acid--4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4h-pyrano[2,3-b][1,4]benzodioxin-4-one (1/1)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 430.43 g/mol
    Molecular Formula C14H26N2O11S
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count2
    Exact Mass430.12573082 g/mol
    Monoisotopic Mass430.12573082 g/mol
    Topological Polar Surface Area213 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity559
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    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.)

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