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    Senecionine N-Oxide

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 13268-67-2, 12-hydroxysenecionan-11,16-dione 4-oxide, Chebi:52070, Nsc106677, Senecionine oxide, (1r,4z,6r,7r,17r)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
    Molecular Formula
    C18H25NO6
    Molecular Weight
    351.4  g/mol
    InChI Key
    PLGBHVNNYDZWGZ-GPUZEBNTSA-N
    senecionine N-oxide is a natural product found in Dorobaea pimpinellifolia, 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,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
    2.1.2 InChI
    InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
    2.1.3 InChI Key
    PLGBHVNNYDZWGZ-GPUZEBNTSA-N
    2.1.4 Canonical SMILES
    CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
    2.1.5 Isomeric SMILES
    C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 13268-67-2

    2. 12-hydroxysenecionan-11,16-dione 4-oxide

    3. Chebi:52070

    4. Nsc106677

    5. Senecionine Oxide

    6. (1r,4z,6r,7r,17r)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

    7. Senecionine, N-oxide

    8. Senecionin-n-oxid

    9. Nsc 106677

    10. Chembl471683

    11. Dtxsid901016615

    12. Senecionine N-oxide , Hplc Grade

    13. Hy-n6637

    14. Mfcd01750097

    15. Akos037515349

    16. Nsc-106677

    17. Cs-0062870

    18. E80698

    19. Senecionan-11,16-dione, 12-hydroxy-, 4-oxide

    20. Q27104786

    21. (1,6)dioxacyclododecino(2,3,4-gh)pyrrolizine-3,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3z,5r,6r,14ar,14br)-

    22. (5r,6r,9a1r,14ar,z)-3-ethylidene-6-hydroxy-5,6-dimethyl-2,7-dioxo-2,3,4,5,6,7,9,9a1,11,13,14,14a-dodecahydro-12h-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 351.4 g/mol
    Molecular Formula C18H25NO6
    XLogP30.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass351.16818752 g/mol
    Monoisotopic Mass351.16818752 g/mol
    Topological Polar Surface Area90.9 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity656
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1