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

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    Echimidine

    REF. STANDARDS & IMPURITIES

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    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: 520-68-3, Chebi:4744, 31nel09379, Hsdb 3483, 7-angelyl-9-echimidinylretronecine, Unii-31nel09379
    Molecular Formula
    C20H31NO7
    Molecular Weight
    397.5  g/mol
    InChI Key
    HRSGCYGUWHGOPY-LYHHMGRNSA-N
    FDA UNII
    31NEL09379
    echimidine is a natural product found in Echium pininana, Echium plantagineum, and other organisms 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-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(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-/m0/s1
    2.1.3 InChI Key
    HRSGCYGUWHGOPY-LYHHMGRNSA-N
    2.1.4 Canonical SMILES
    CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
    2.1.5 Isomeric SMILES
    C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    31NEL09379
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 520-68-3

    2. Chebi:4744

    3. 31nel09379

    4. Hsdb 3483

    5. 7-angelyl-9-echimidinylretronecine

    6. Unii-31nel09379

    7. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl Ester

    8. Echimidine [hsdb]

    9. Echimidine , Hplc Grade

    10. Echimidine, (+)-

    11. Schembl3414540

    12. Chembl2269162

    13. Dtxsid501020028

    14. Mfcd02656389

    15. Hy-124050

    16. Cs-0084054

    17. Q27106462

    18. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1- Hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a- Tetrahydro-1h-pyrrolizin-1-yl Ester

    19. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1- Hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a- Tetrahydro-1h-pyrrolizin-1-yl Ester, (1r- (1.alpha.(z),7(2r*,3s*),7a.beta.))-

    20. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl Ester, (1r-(1alpha(z),7(2r*,3s*),7abeta))-

    21. L-threo-pentitol, 1,5-dideoxy-2-c-methyl-3-c-((((1r,7ar)-2,3,5,7a-tetrahydro-1-(((2z)-2-methyl-1-oxo-2-buten-1-yl)oxy)-1h-pyrrolizin-7-yl)methoxy)carbonyl)-

    22. L-threo-pentitol, 1,5-dideoxy-2-c-methyl-3-c-((((1r,7ar)-2,3,5,7a-tetrahydro-1-(((2z)-2-methyl-1-oxo-2-butenyl)oxy)-1h-pyrrolizin-7-yl)methoxy)carbonyl)-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 397.5 g/mol
    Molecular Formula C20H31NO7
    XLogP3-0.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass397.21005233 g/mol
    Monoisotopic Mass397.21005233 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity684
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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