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    2D Structure
    Also known as: 25122-47-8, N51w309113, Unii-n51w309113, Eumosone, Schembl565893, Zinc31333022
    Molecular Formula
    C26H34ClFO5
    Molecular Weight
    481.0  g/mol
    InChI Key
    DERCOWNWEPPIHD-SOMXGXJRSA-N
    FDA UNII
    N51W309113
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
    2.1.2 InChI
    InChI=1S/C26H34ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-20,30H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1
    2.1.3 InChI Key
    DERCOWNWEPPIHD-SOMXGXJRSA-N
    2.1.4 Canonical SMILES
    CCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
    2.1.5 Isomeric SMILES
    CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
    2.2 Other Identifiers
    2.2.1 UNII
    N51W309113
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 25122-47-8

    2. N51w309113

    3. Unii-n51w309113

    4. Eumosone

    5. Schembl565893

    6. Zinc31333022

    7. Q27284562

    8. (11.beta.,16.beta.)-21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione

    9. Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-, (11.beta.,16.beta.)-

    10. Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-, (11beta,16beta)-

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 481.0 g/mol
    Molecular Formula C26H34ClFO5
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass480.2078800 g/mol
    Monoisotopic Mass480.2078800 g/mol
    Topological Polar Surface Area80.7 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity945
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1