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    PPI 1011

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    2D Structure
    Also known as: 5v51s7839p, Unii-5v51s7839p, Ppi1011, Ppi 1011, 1395418-56-0, 1,2-dithiolane-3-pentanoic acid, (2r)-3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl ester, (3r)-
    Molecular Formula
    C49H82O5S2
    Molecular Weight
    815.3  g/mol
    InChI Key
    NGVYBCPIILDCHJ-QNPQWMQQSA-N
    FDA UNII
    5V51S7839P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R)-1-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
    2.1.2 InChI
    InChI=1S/C49H82O5S2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-40-49(51)54-46(45-53-48(50)39-36-35-38-47-41-43-55-56-47)44-52-42-37-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,46-47H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-45H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t46-,47-/m1/s1
    2.1.3 InChI Key
    NGVYBCPIILDCHJ-QNPQWMQQSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    5V51S7839P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2r)-1-((5-((3r)-1,2-dithiolan-3-yl)pentanoyl)oxy)-3-(hexadecyloxy)-2-propanyl (4z,7z,10z,13z,16z,19z)-4,7,10,13,16,19-docosahexaenoate

    2. 1,2-dithiolane-3-pentanoic Acid, (2r)-3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl Ester, (3r)-

    2.3.2 Depositor-Supplied Synonyms

    1. 5v51s7839p

    2. Unii-5v51s7839p

    3. Ppi1011

    4. Ppi 1011

    5. 1395418-56-0

    6. 1,2-dithiolane-3-pentanoic Acid, (2r)-3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl Ester, (3r)-

    7. 1,2-dithiolane-3-pentanoic Acid, (2r)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)-3-((1-oxohexadecyl)oxy)propyl Ester, (3r)-

    8. 1,2-dithiolane-3-pentanoic Acid, 3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl Ester, (3r)-

    9. Q27262913

    10. (2r)-1-((5-((3r)-1,2-dithiolan-3-yl)pentanoyl)oxy)-3-(hexadecyloxy)-2-propanyl (4z,7z,10z,13z,16z,19z)-4,7,10,13,16,19-docosahexaenoate

    2.4 Create Date
    2013-10-17
    3 Chemical and Physical Properties
    Molecular Weight 815.3 g/mol
    Molecular Formula C49H82O5S2
    XLogP316
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count41
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area112
    Heavy Atom Count56
    Formal Charge0
    Complexity1080
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count6
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1