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    Technical details about Senkirkine, learn more about the structure, uses, toxicity, action, side effects and more

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    Senkirkine

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Senkirkin, Renardin, 2318-18-5, Neosenkirkine, Nsc-89945, X65p7v4lvj
    Molecular Formula
    C19H27NO6
    Molecular Weight
    365.4  g/mol
    InChI Key
    HPDHKHMHQGCNPE-QLJRNOHWSA-N
    FDA UNII
    X65P7V4LVJ
    senkirkine is a natural product found in Tussilago farfara, Senecio gallicus, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
    2.1.2 InChI
    InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
    2.1.3 InChI Key
    HPDHKHMHQGCNPE-QLJRNOHWSA-N
    2.1.4 Canonical SMILES
    CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
    2.1.5 Isomeric SMILES
    C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    X65P7V4LVJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Neosenkirkine

    2. Senkirkine, (15e)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. Senkirkin

    2. Renardin

    3. 2318-18-5

    4. Neosenkirkine

    5. Nsc-89945

    6. X65p7v4lvj

    7. Chebi:9111

    8. Chembl470059

    9. (1r,4z,6r,7r,11z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

    10. Ac1nqz0b

    11. 2,12-dihydroxy-4-methyl-11,16-dioxosenecionanium

    12. Unii-x65p7v4lvj

    13. Renardine (neutral) (van)

    14. 4,8-secosenecionan-8,11,16-trione, 12-hydroxy-4-methyl-

    15. Senkirkine (neutral) (van)

    16. Ccris 557

    17. Hsdb 3536

    18. Senkirkine [iarc]

    19. Senkirkine, Analytical Standard

    20. Dtxsid4021266

    21. 12-hydroxy-4-methyl-4,8-secosenecionan-8,11,16-trione

    22. Mfcd01684247

    23. Trans-15-ethylidene-12-beta-hydroxy-4,12-alpha,13-beta-trimethyl 8-oxo-4,8 Secosenec-1-enine

    24. Hy-122509

    25. Cs-0085930

    26. Q27108274

    27. (1r,4z,6r,7r)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-3,8,17-trione

    28. 2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-3,8,17-trione, 4-ethylidene-7-hydroxy-6,7,14-trimethyl-, (1r,4z,6r,7r)-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 365.4 g/mol
    Molecular Formula C19H27NO6
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count0
    Exact Mass365.18383758 g/mol
    Monoisotopic Mass365.18383758 g/mol
    Topological Polar Surface Area93.1 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity652
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1