loader
Please Wait
Applying Filters...

SPI Pharma Corp Ad SPI Pharma Corp Ad

X
menu

    Market Place

    Market Place

    Post Enquiry

    Post Enquiry
    menu

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

    Client Email Product
    Menu

    Echimidine 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: (1r,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide, Chembl2269157, Dtxsid501345822, Hy-n9513, Cs-0182701
    Molecular Formula
    C20H31NO8
    Molecular Weight
    413.5  g/mol
    InChI Key
    KDJGEXAPDZNXSD-KCFAIRMISA-N
    (7R,7aR)-1-({[(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-5,6,7,7a-tetrahydro-3H-pyrrolizin-4-ium-4-olate is a natural product found in Echium angustifolium with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1
    2.1.3 InChI Key
    KDJGEXAPDZNXSD-KCFAIRMISA-N
    2.1.4 Canonical SMILES
    CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
    2.1.5 Isomeric SMILES
    C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (1r,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide

    2. Chembl2269157

    3. Dtxsid501345822

    4. Hy-n9513

    5. Cs-0182701

    2.3 Create Date
    2014-07-29
    3 Chemical and Physical Properties
    Molecular Weight 413.5 g/mol
    Molecular Formula C20H31NO8
    XLogP3-0.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass413.20496695 g/mol
    Monoisotopic Mass413.20496695 g/mol
    Topological Polar Surface Area131 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity730
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    Post Enquiry
    POST ENQUIRY