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    Zuranolone

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Sage-217, 1632051-40-1, Zuranolone [inn], Zuranolone [usan], Sge-797, Chembl4105630
    Molecular Formula
    C25H35N3O2
    Molecular Weight
    409.6  g/mol
    InChI Key
    HARRKNSQXBRBGZ-GVKWWOCJSA-N
    FDA UNII
    7ZW49N180B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
    2.1.2 InChI
    InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
    2.1.3 InChI Key
    HARRKNSQXBRBGZ-GVKWWOCJSA-N
    2.1.4 Canonical SMILES
    CC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CN5C=C(C=N5)C#N)C)O
    2.1.5 Isomeric SMILES
    C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=C(C=N5)C#N)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    7ZW49N180B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(3.alpha.-hydroxy-3.beta.-methyl-20-oxo-19-nor-5.beta.-pregnan-21-yl)-1h-pyrazole-4-carbonitrile

    2. 1h-pyrazole-4-carbonitrile, 1-((3.alpha.,5.beta.)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl)-

    3. 3alpha-hydroxy-3beta-methyl-21-(4-cyano-1h-pyrazol-1'-yl)-19-nor-5beta-pregnan-20-one

    4. 3beta-methyl-21-(4-cyano-1h-pyrazol-1'-yl)-19-norpregnanolone

    5. Sage-217

    2.3.2 Depositor-Supplied Synonyms

    1. Sage-217

    2. 1632051-40-1

    3. Zuranolone [inn]

    4. Zuranolone [usan]

    5. Sge-797

    6. Chembl4105630

    7. 7zw49n180b

    8. S-812217

    9. 1-[2-[(3r,5r,8r,9r,10s,13s,14s,17s)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

    10. Zuranolonesage-217

    11. Zuranolone (usan/inn)

    12. Unii-7zw49n180b

    13. Schembl16189866

    14. Dtxsid601128500

    15. Glxc-15028

    16. Amy27908

    17. Ex-a1880

    18. Bdbm50258216

    19. Who 10896

    20. Akos037648887

    21. Db15490

    22. Ac-35591

    23. Bs-15950

    24. Hy-103040

    25. Cs-0023489

    26. D11793

    27. D80690

    28. A905859

    29. 3beta-methyl-21-(4-cyano-1h-pyrazol-1'-yl)-19-norpregnanolone

    30. 3alpha-hydroxy-3beta-methyl-21-(4-cyano-1h-pyrazol-1'-yl)-19-nor-5beta-pregnan-20-one

    31. 1-(2-((3r,5r,8r,9r,10s,13s,14s,17s)-3-hydroxy-3,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl)-1h-pyrazole-4-carbonitrile

    32. 1-(2-((3r,5r,8r,9r,10s,13s,14s,17s)-3-hydroxy-3,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl)-1h-pyrazole-4-carbonitrile;1-[(3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1h-pyrazole-4-carbonitrile

    33. 1-(3.alpha.-hydroxy-3.beta.-methyl-20-oxo-19-nor-5.beta.-pregnan-21-yl)-1h-pyrazole-4-carbonitrile

    34. 1-(3alpha-hydroxy-3beta-methyl-20-oxo-19-nor-5beta-pregnan-21-yl)-1h-pyrazole-4-carbonitrile

    35. 1h-pyrazole-4-carbonitrile, 1-((3.alpha.,5.beta.)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl)-

    36. 1h-pyrazole-4-carbonitrile, 1-((3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl)-

    2.4 Create Date
    2014-12-29
    3 Chemical and Physical Properties
    Molecular Weight 409.6 g/mol
    Molecular Formula C25H35N3O2
    XLogP34.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass409.27292737 g/mol
    Monoisotopic Mass409.27292737 g/mol
    Topological Polar Surface Area78.9 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity746
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1