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    Icosabutate

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1253909-57-7, Icosabutate [inn], Icosabutate [who-dd], Prc-4016, Nst-4016, Prb-01022
    Molecular Formula
    C24H38O3
    Molecular Weight
    374.6  g/mol
    InChI Key
    VOGXDRFFBBLZBT-AAQCHOMXSA-N
    FDA UNII
    562599X5JL
    Icosabutate is under investigation in clinical trial NCT02373176 ([14C] Icosabutate -A Phase I Absorption, Metabolism and Excretion Study).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
    2.1.2 InChI
    InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-
    2.1.3 InChI Key
    VOGXDRFFBBLZBT-AAQCHOMXSA-N
    2.1.4 Canonical SMILES
    CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)O
    2.1.5 Isomeric SMILES
    CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    562599X5JL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1253909-57-7

    2. Icosabutate [inn]

    3. Icosabutate [who-dd]

    4. Prc-4016

    5. Nst-4016

    6. Prb-01022

    7. 562599x5jl

    8. 2-[(5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoxy]butanoic Acid

    9. Butanoic Acid, 2-((5z,8z,11z,14z,17z)-5,8,11,14,17-eicosapentaen-1-yloxy)-

    10. Rac-2-((5z,8z,11z,14z,17z)icosa-5,8,11,14,17-pentaen-1-yloxy)butanoic Acid

    11. 2-[(5z,8z,11z,14z,17z)-5,8,11,14,17-eicosapentaen-1-yloxy]-butanoicacid

    12. Icosabutate [usan:inn]

    13. Unii-562599x5jl

    14. Icosabutate (usan/inn)

    15. Icosabutate [usan]

    16. Schembl289973

    17. Chembl3707220

    18. Db12990

    19. Hy-121212

    20. Cs-0081238

    21. D11211

    22. Q27261360

    23. 2-((5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaen-1-yloxy)butanoic Acid

    24. 2-((5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenyloxy)butanoic Acid

    2.4 Create Date
    2014-09-29
    3 Chemical and Physical Properties
    Molecular Weight 374.6 g/mol
    Molecular Formula C24H38O3
    XLogP36.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count17
    Exact Mass374.28209507 g/mol
    Monoisotopic Mass374.28209507 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity484
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count5
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of non-alcoholic fatty liver disease including non-alcoholic steatohepatitis