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    Spartioidine N-oxide

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 38710-26-8, Spartioidine n-oxide, (1r,4e,7r,17r)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, Chebi:136427, Dtxsid301016605, Mfcd20260632
    Molecular Formula
    C18H23NO6
    Molecular Weight
    349.4  g/mol
    InChI Key
    COHUFMBRBUPZPA-HPHFTHPTSA-N
    (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0,]heptadec-11-en-14-ium-14-olate is a natural product found in Jacobaea persoonii with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
    2.1.2 InChI
    InChI=1S/C18H23NO6/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
    2.1.3 InChI Key
    COHUFMBRBUPZPA-HPHFTHPTSA-N
    2.1.4 Canonical SMILES
    CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
    2.1.5 Isomeric SMILES
    C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 38710-26-8

    2. Spartioidine N-oxide

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

    4. Chebi:136427

    5. Dtxsid301016605

    6. Mfcd20260632

    7. Seneciphylline N-oxide , Hplc Grade

    8. Akos032948620

    9. Zinc100058143

    10. (15e)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione 4 Oxide

    11. (15e)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione N-oxide

    12. Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy-, 4-oxide

    13. (3e,6r,14ar,14br)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9h-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione

    2.3 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 349.4 g/mol
    Molecular Formula C18H23NO6
    XLogP30.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass349.15253745 g/mol
    Monoisotopic Mass349.15253745 g/mol
    Topological Polar Surface Area90.9 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity696
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1