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    6-(nitrooxy)-hexanoic acid, (1S,2E)-3-[(1R,2R,3S,5R)-2-[(2Z)-7-(ethylamino)-7-oxo-2-hepten-1-yl]-3,5-dihydroxycyclopentyl]-1-(2-phenylethyl)-2-propen-1-yl ester

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    2D Structure
    Also known as: 1194396-71-8, Ncx 470, Bimatoprost grenod, [(e,3s)-1-[(1r,2r,3s,5r)-2-[(z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate, Bimatoprost grenod (usan), Bimatoprost grenod [usan]
    Molecular Formula
    C31H46N2O8
    Molecular Weight
    574.7  g/mol
    InChI Key
    NTQMJNDRYSYWNJ-BPXWCPHMSA-N
    FDA UNII
    QP51BE89NE
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
    2.1.2 InChI
    InChI=1S/C31H46N2O8/c1-2-32-30(36)16-10-4-3-9-15-26-27(29(35)23-28(26)34)21-20-25(19-18-24-13-7-5-8-14-24)41-31(37)17-11-6-12-22-40-33(38)39/h3,5,7-9,13-14,20-21,25-29,34-35H,2,4,6,10-12,15-19,22-23H2,1H3,(H,32,36)/b9-3-,21-20+/t25-,26+,27+,28-,29+/m0/s1
    2.1.3 InChI Key
    NTQMJNDRYSYWNJ-BPXWCPHMSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    QP51BE89NE
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1194396-71-8

    2. Ncx 470

    3. Bimatoprost Grenod

    4. [(e,3s)-1-[(1r,2r,3s,5r)-2-[(z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate

    5. Bimatoprost Grenod (usan)

    6. Bimatoprost Grenod [usan]

    7. Bimatoprost Grenod [inn]

    8. Qp51be89ne

    9. Schembl397725

    10. C31h46n2o8

    11. Akos040755517

    12. Da-56065

    13. Ms-30350

    14. Hy-139419

    15. Cs-0200448

    16. D12599

    17. 15-(6-nitroxyhexanoyl)-17-phenyl Trinor Prostaglandin F2??

    18. (s,e)-1-((1r,2r,3s,5r)-2-((z)-7-(ethylamino)-7-oxohept-2-en-1-yl)-3,5-dihydroxycyclopentyl)-5-phenylpent-1-en-3-yl 6-(nitrooxy)hexanoate

    19. [(e,1s)-3-[(1r,2r,3s,5r)-2-[(z)-7-(ethylamino)-7-oxo-hept-2-enyl]-3,5-dihydroxy-cyclopentyl]-1-(2-phenylethyl)allyl] 6-nitrooxyhexanoate

    20. Hexanoic Acid, 6-(nitrooxy)-, (1s,2e)-3-[(1r,2r,3s,5r)-2-[(2z)-7-(ethylamino)-7-oxo-2-hepten-1-yl]-3,5-dihydroxycyclopentyl]-1-(2-phenylethyl)-2-propen-1-yl Ester

    2.4 Create Date
    2009-11-23
    3 Chemical and Physical Properties
    Molecular Weight 574.7 g/mol
    Molecular Formula C31H46N2O8
    XLogP34.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count20
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area151
    Heavy Atom Count41
    Formal Charge0
    Complexity821
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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