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

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    Lycopsamine N-Oxide

    REF. STANDARDS & IMPURITIES

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    2D Structure
    1. Also known as: 95462-15-0, (+)-lycopsamine n-oxide, [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate, Lycopsamine n-oxide , hplc grade, Hy-n9512, Mfcd31697780
    Molecular Formula
    C15H25NO6
    Molecular Weight
    315.36  g/mol
    InChI Key
    DNAWGBOKUFFVMB-FVZLBROTSA-N
    (1R,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-4-ium-4-olate is a natural product found in Symphytum officinale, Neatostema apulum, and Idea leuconoe with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1
    2.1.3 InChI Key
    DNAWGBOKUFFVMB-FVZLBROTSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
    2.1.5 Isomeric SMILES
    C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 95462-15-0

    2. (+)-lycopsamine N-oxide

    3. [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate

    4. Lycopsamine N-oxide , Hplc Grade

    5. Hy-n9512

    6. Mfcd31697780

    7. Nsc369514

    8. Nsc-369514

    9. Cs-0182699

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 315.36 g/mol
    Molecular Formula C15H25NO6
    XLogP3-1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass315.16818752 g/mol
    Monoisotopic Mass315.16818752 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity479
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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