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    Thiocolchicoside

    ACTIVE PHARMA INGREDIENTS

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    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

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    $ API Ref.Price (USD/KG) : 4,893Xls

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    2D Structure
    Also known as: Coltramyl, Thiocolchicine glycoside, Coltrax, Miorel, N-[1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide, Nsc624673
    Molecular Formula
    C27H33NO10S
    Molecular Weight
    563.6  g/mol
    InChI Key
    LEQAKWQJCITZNK-MSQQGMGVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
    2.1.2 InChI
    InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,19-,22-,23+,24-,27-/m1/s1
    2.1.3 InChI Key
    LEQAKWQJCITZNK-MSQQGMGVSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
    2.1.5 Isomeric SMILES
    CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 2,14-di-(demethoxy)-2-glucosidoxy-14- Methylthiocolchicine

    2. Coltramyl

    3. Miorel

    4. Myoplge

    5. Thiocolchicoside

    2.2.2 Depositor-Supplied Synonyms

    1. Coltramyl

    2. Thiocolchicine Glycoside

    3. Coltrax

    4. Miorel

    5. N-[1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide

    6. Nsc624673

    7. 2-demethoxy-2-glucosidoxythiocolchicine

    8. Nsc-147755

    9. Thiocolchicoside-d3

    10. Prestwick_875

    11. Prestwick0_000539

    12. Prestwick1_000539

    13. Prestwick2_000539

    14. Prestwick3_000539

    15. Bspbio_000557

    16. Mls002153865

    17. 602-41-5 (unlabeled)

    18. Schembl719194

    19. Spbio_002478

    20. Bpbio1_000613

    21. Chembl1705373

    22. Chebi:91529

    23. Hms1569l19

    24. Hms2096l19

    25. Hms2234k08

    26. Bdbm50248250

    27. N-[1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide

    28. Smr001233221

    29. Sr-01000841233

    30. Q1165293

    31. Sr-01000841233-2

    32. Brd-a11605036-001-03-2

    33. N-(3-(hexopyranosyloxy)-1,2-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide

    2.3 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 563.6 g/mol
    Molecular Formula C27H33NO10S
    XLogP3-0.4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass563.18251742 g/mol
    Monoisotopic Mass563.18251742 g/mol
    Topological Polar Surface Area189 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1