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    Technical details about Monocrotaline N-Oxide, learn more about the structure, uses, toxicity, action, side effects and more

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    Monocrotaline N-Oxide

    REF. STANDARDS & IMPURITIES

    PharmaCompass

    Temad- We think of world-class quality.

    IKF/Pharmasynthese have been with fine chemicals market and APIs performance for more than 40 years.

    2D Structure
    1. Also known as: 35337-98-5, Nsc108378, (13r,14r)-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide, Monocrotaline, n-oxide, Chembl1992623, Dtxsid70956767
    Molecular Formula
    C16H23NO7
    Molecular Weight
    341.36  g/mol
    InChI Key
    LHVAZUAALQTANZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
    2.1.2 InChI
    InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3
    2.1.3 InChI Key
    LHVAZUAALQTANZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 35337-98-5

    2. Nsc108378

    3. (13r,14r)-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide

    4. Monocrotaline, N-oxide

    5. Chembl1992623

    6. Dtxsid70956767

    7. Monocrotaline N-oxide , Hplc Grade

    8. Mfcd01747824

    9. Nsc-108378

    10. Nci60_000196

    11. 4,5-dihydroxy-3,4,5-trimethyl-11-oxo-4,5,10,11,12,13,13a,13b-octahydro-2h,8h-11lambda~5~-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione

    12. 4,5-dihydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,8a1,10,12,13,13a-decahydro-2h,11h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine 11-oxide

    13. 5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 341.36 g/mol
    Molecular Formula C16H23NO7
    XLogP3-1.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count0
    Exact Mass341.14745207 g/mol
    Monoisotopic Mass341.14745207 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity620
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count6
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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