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    Sepetaprost

    PharmaCompass
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    2D Structure
    Also known as: Sepetaprost [inn], Ono-9054, De-126, 79o7855j4g, 1262873-06-2, 2-propanyl 4-((3s,5ar,6r,7r,8as)-6-((1e,3r)-4-(2,5-difluorophenoxy)-3-hydroxy-1-buten-1-7-hydroxyoctahydro-2h-cyclopenta(b)oxepin-3-yl)butanoate
    Molecular Formula
    C26H36F2O6
    Molecular Weight
    482.6  g/mol
    InChI Key
    BKVUSNOUTQMSBE-XCMGCKIWSA-N
    FDA UNII
    79O7855J4G
    Sepetaprost has been used in trials studying the treatment of Open Angle-glaucoma, Ocular Hypertension, and Mild Open Angle-glaucoma (OAG).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
    2.1.2 InChI
    InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1
    2.1.3 InChI Key
    BKVUSNOUTQMSBE-XCMGCKIWSA-N
    2.1.4 Canonical SMILES
    CC(C)OC(=O)CCCC1CCC2C(CC(C2C=CC(COC3=C(C=CC(=C3)F)F)O)O)OC1
    2.1.5 Isomeric SMILES
    CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@H]([C@@H]2/C=C/[C@H](COC3=C(C=CC(=C3)F)F)O)O)OC1
    2.2 Other Identifiers
    2.2.1 UNII
    79O7855J4G
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ono-9054

    2. Propan-2-yl 4-(6-(4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl)-7-hydroxyoctahydro-2h-cyclopenta(b)oxepin-3-yl)butanoate

    3. Sepetoprost

    2.3.2 Depositor-Supplied Synonyms

    1. Sepetaprost [inn]

    2. Ono-9054

    3. De-126

    4. 79o7855j4g

    5. 1262873-06-2

    6. 2-propanyl 4-((3s,5ar,6r,7r,8as)-6-((1e,3r)-4-(2,5-difluorophenoxy)-3-hydroxy-1-buten-1-7-hydroxyoctahydro-2h-cyclopenta(b)oxepin-3-yl)butanoate

    7. 2h-cyclopent(b)oxepin-3-butanoic Acid, 6-((1e,3r)-4-(2,5-difluorophenoxy)-3-hydroxy-1-buten-1-yl)octahydro-7-hydroxy-, 1-methylethyl Ester, (3s,5ar,6r,7r,8as)-

    8. Sepetoprost

    9. Unii-79o7855j4g

    10. Sepetaprost [who-dd]

    11. Gtpl9875

    12. Schembl3702088

    13. Chembl4297633

    14. Db12043

    15. Q27266770

    16. Propan-2-yl 4-[(3s,5ar,6r,7r,8as)-6-[(e,3r)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2h-cyclopenta[b]oxepin-3-yl]butanoate

    2.4 Create Date
    2011-02-28
    3 Chemical and Physical Properties
    Molecular Weight 482.6 g/mol
    Molecular Formula C26H36F2O6
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count11
    Exact Mass482.24799519 g/mol
    Monoisotopic Mass482.24799519 g/mol
    Topological Polar Surface Area85.2 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity659
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1