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    Tipredane

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 85197-77-9, Sq-27239, Sq 27,239, Tipredane (usan), 169d68e13p, Tipredane [usan]
    Molecular Formula
    C22H31FO2S2
    Molecular Weight
    410.6  g/mol
    InChI Key
    DXEXNWDGDYUITL-FXSSSKFRSA-N
    FDA UNII
    169D68E13P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
    2.1.3 InChI Key
    DXEXNWDGDYUITL-FXSSSKFRSA-N
    2.1.4 Canonical SMILES
    CCSC1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)SC
    2.1.5 Isomeric SMILES
    CCS[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SC
    2.2 Other Identifiers
    2.2.1 UNII
    169D68E13P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)androsta-1,4-dien-3-one

    2. Sq 27239

    3. Sq-27239

    2.3.2 Depositor-Supplied Synonyms

    1. 85197-77-9

    2. Sq-27239

    3. Sq 27,239

    4. Tipredane (usan)

    5. 169d68e13p

    6. Tipredane [usan]

    7. Tipredanum

    8. Tipredano

    9. Brn 4823918

    10. Tipredanum [latin]

    11. Tipredano [spanish]

    12. Tipredane [usan:inn:ban]

    13. Unii-169d68e13p

    14. Tipredane [inn]

    15. Schembl9569097

    16. Chembl1908322

    17. Chebi:175291

    18. Dtxsid101318657

    19. Zinc4214473

    20. Bdbm50369181

    21. 9-fluoro-11beta-hydroxyandrosta-1,4-diene-3,17-dione (17r)-17-(ethyl Methyl Mercaptole)

    22. (11-beta,17-alpha)-17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)androsta-1,4-dien-3-one

    23. (8s,9r,10s,11s,13s,14s,17r)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

    24. D06161

    25. Q27251795

    26. 1-ethyl-2-methyl-1h-benzoimidazole-5-carboxylicacidethylester

    27. (8s,9r,10s,11s,13s,14s,17r)-17-ethylsulanyl-9-luoro-11-hydroxy-10,13-dimethyl-17-methylsulanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

    28. Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11.beta.,17.alpha.)-

    29. Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11beta,17alpha)-

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 410.6 g/mol
    Molecular Formula C22H31FO2S2
    XLogP34.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass410.17495074 g/mol
    Monoisotopic Mass410.17495074 g/mol
    Topological Polar Surface Area87.9 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity721
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1