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    Technical details about CAS 87424-25-7, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 87424-25-7

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    2D Structure
    Also known as: 87424-25-7, 3-desmethylthiocolchicine, 3-demethyl thiocolchicine, 3-o-demethylthiocolchicine, Chembl277998, N-[(7s)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide
    Molecular Formula
    C21H23NO5S
    Molecular Weight
    401.5  g/mol
    InChI Key
    PKYOHQGXPPVIGD-HNNXBMFYSA-N
    FDA UNII
    18LC87Z10L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
    2.1.2 InChI
    InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(25)20(26-2)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
    2.1.3 InChI Key
    PKYOHQGXPPVIGD-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
    2.1.5 Isomeric SMILES
    CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
    2.2 Other Identifiers
    2.2.1 UNII
    18LC87Z10L
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 87424-25-7

    2. 3-desmethylthiocolchicine

    3. 3-demethyl Thiocolchicine

    4. 3-o-demethylthiocolchicine

    5. Chembl277998

    6. N-[(7s)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide

    7. 18lc87z10l

    8. Acetamide, N-((7s)-5,6,7,9-tetrahydro-3-hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-

    9. O(sup 3)-demethyl-10-thiocolchicine

    10. Brn 3176383

    11. Colchicine, O(sup 3)-demethyl-10-thio-

    12. Unii-18lc87z10l

    13. Nsc-361792

    14. 4-14-00-00956 (beilstein Handbook Reference)

    15. Cid_434973

    16. Schembl2146635

    17. Dtxsid80236340

    18. Zinc1584949

    19. Bdbm50014853

    20. Deglycosylated Thiocolchicoside

    21. Acetamide, N-(5,6,7,9-tetrahydro-1,2-dimethoxy-3-hydroxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, (s)-

    22. Q27252017

    23. N-((s)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

    24. N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 401.5 g/mol
    Molecular Formula C21H23NO5S
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass401.12969401 g/mol
    Monoisotopic Mass401.12969401 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity728
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1