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    Chemistry

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    Also known as: 199396-76-4, J-867, J867, 72w09924wp, Bay86-5294, (8s,11r,13s,14s,17s)-11-[4-[(e)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
    Molecular Formula
    C28H35NO4
    Molecular Weight
    449.6  g/mol
    InChI Key
    GJMNAFGEUJBOCE-MEQIQULJSA-N
    FDA UNII
    72W09924WP
    Asoprisnil
    Asoprisnil (J867) is a selective progesterone receptor modulator. It can be used to treat progesterone sensitive myomata.
    1 2D Structure

    Asoprisnil

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
    2.1.3 InChI Key
    GJMNAFGEUJBOCE-MEQIQULJSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)C5=CC=C(C=C5)C=NO
    2.1.5 Isomeric SMILES
    C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N/O
    2.2 Other Identifiers
    2.2.1 UNII
    72W09924WP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. J867 Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 199396-76-4

    2. J-867

    3. J867

    4. 72w09924wp

    5. Bay86-5294

    6. (8s,11r,13s,14s,17s)-11-[4-[(e)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

    7. 4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde Oxime

    8. Benzaldehyde, 4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]-, 1-oxime, [c(e)]-

    9. Asoprisnil [usan]

    10. Asoprisnil (usan/inn)

    11. Asoprisnil [usan:inn:ban]

    12. Unii-72w09924wp

    13. Benzaldehyde, 4-((11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl)-, 1-oxime, (c(e))-

    14. Asoprisnil [mi]

    15. Asoprisnil [inn]

    16. J867 Cpd

    17. Asoprisnil [mart.]

    18. Asoprisnil [who-dd]

    19. Schembl58611

    20. Chembl267431

    21. Dtxsid40904033

    22. Zha39676

    23. Db06680

    24. 11beta-(4-((e)-(hydroxyimino)methyl)phenyl)-17beta-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one

    25. Hy-119433

    26. Cs-0068353

    27. J 867

    28. D02996

    29. 11.beta.-(4-((e)-(hydroxyimino)methyl)phenyl)-17.beta.-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one

    30. 4-((8s,11r,13s,14s,17s)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl)benzaldehyde Oxime

    31. 4-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde Oxime

    32. Benzaldehyde, 4-((11.beta.,17.beta.)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl), 1-oxime, (c(e))

    33. Benzaldehyde, 4-((11.beta.,17.beta.)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl)-, 1-oxime, (c(e))-

    2.4 Create Date
    2006-10-24
    3 Chemical and Physical Properties
    Molecular Weight 449.6 g/mol
    Molecular Formula C28H35NO4
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass449.25660860 g/mol
    Monoisotopic Mass449.25660860 g/mol
    Topological Polar Surface Area68.1 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity867
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in uterine fibroids.

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