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    Treprostinil Palmitil

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Treprostinil palmitil, Hexadecyl treprostinil, Ins1009, 1706528-83-7, Treprostinil palmitil [inn], Treprostinil palmitil [usan]
    Molecular Formula
    C39H66O5
    Molecular Weight
    614.9  g/mol
    InChI Key
    XOKCXRVJBBLBSX-HDMCCQRMSA-N
    FDA UNII
    8GJK87S89F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
    2.1.2 InChI
    InChI=1S/C39H66O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-26-43-39(42)30-44-38-23-20-21-31-27-35-32(28-36(31)38)29-37(41)34(35)25-24-33(40)22-18-6-4-2/h20-21,23,32-35,37,40-41H,3-19,22,24-30H2,1-2H3/t32-,33-,34+,35-,37+/m0/s1
    2.1.3 InChI Key
    XOKCXRVJBBLBSX-HDMCCQRMSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1CC3CC(C(C3C2)CCC(CCCCC)O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1C[C@H]3C[C@H]([C@@H]([C@H]3C2)CC[C@H](CCCCC)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8GJK87S89F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Treprostinil Palmitil

    2. Hexadecyl Treprostinil

    3. Ins1009

    4. 1706528-83-7

    5. Treprostinil Palmitil [inn]

    6. Treprostinil Palmitil [usan]

    7. 8gjk87s89f

    8. Unii-8gjk87s89f

    9. Treprostinil Palmitil [usan:inn]

    10. Ins-1009

    11. Who 11087

    12. Hexadecyl 2-[[(1r,2r,3as,9as)-2-hydroxy-1-[(3s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalen-5-yl]oxy]acetate

    13. Chembl4650232

    14. Schembl22596768

    15. Glxc-26976

    16. Akos040756993

    17. Ms-30736

    18. Hy-109163

    19. Cs-0116342

    20. Q27270416

    21. Acetic Acid, 2-(((1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3s)- 3-hydroxyoctyl)-1h-benz(f)inden-5-yl)oxy)-, Hexadecyl Ester

    22. Hexadecyl 2-(((1r,2r,3as,9as)-2-hydroxy-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta(b)naphthalen-5-yl)oxy)acetate

    2.4 Create Date
    2015-03-18
    3 Chemical and Physical Properties
    Molecular Weight 614.9 g/mol
    Molecular Formula C39H66O5
    XLogP312.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count26
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area76
    Heavy Atom Count44
    Formal Charge0
    Complexity727
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1