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    Chemistry

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    Also known as: 58524-83-7, Rs-2386, 8y88cp83mk, [2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropanecarboxylate, Ciprocinonida, Ciprocinonidum
    Molecular Formula
    C28H34F2O7
    Molecular Weight
    520.6  g/mol
    InChI Key
    TZBDXWBBMOEVPI-XBQQDWOSSA-N
    FDA UNII
    8Y88CP83MK
    Ciprocinonide
    1 2D Structure

    Ciprocinonide

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropanecarboxylate
    2.1.2 InChI
    InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17-,19-,20-,22+,25-,26-,27-,28+/m0/s1
    2.1.3 InChI Key
    TZBDXWBBMOEVPI-XBQQDWOSSA-N
    2.1.4 Canonical SMILES
    CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)COC(=O)C6CC6)C)O)F)C)F)C
    2.1.5 Isomeric SMILES
    C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)C5CC5)C[C@@H](C6=CC(=O)C=C[C@@]63C)F)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    8Y88CP83MK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 58524-83-7

    2. Rs-2386

    3. 8y88cp83mk

    4. [2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] Cyclopropanecarboxylate

    5. Ciprocinonida

    6. Ciprocinonidum

    7. Rs 2386

    8. Ciprocinonide [usan:inn]

    9. Ciprocinonidum [inn-latin]

    10. Unii-8y88cp83mk

    11. Ciprocinonida [inn-spanish]

    12. Einecs 261-307-5

    13. Ciprocinonide [inn]

    14. Ciprocinonide (usan/inn)

    15. Ciprocinonide [usan]

    16. Ciprocinonide [mart.]

    17. Schembl122617

    18. Ciprocinonide [who-dd]

    19. Chembl2105934

    20. Dtxsid601024166

    21. Zinc4212545

    22. 16alpha,17-dimethylmethylendioxy-6alpha,9-difluor-11beta,21-dihydroxy-1,4-pregnadien-3,20-dion-21-cyclopropancarboxylat

    23. 6alpha,9-difluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic 16,17-acetal With Acetone, 21-cyclopropanecarboxylate

    24. D03520

    25. Q27271198

    26. 6.alpha.,9-difluoro-11.beta.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic 16,17-acetal With Acetone, 21-cyclopropanecarboxylate

    27. Pregna-1,4-diene-3,20-dione, 21-((cyclopropylcarbonyl)oxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6.alpha.,11.beta.,16.alpha.)-

    28. Pregna-1,4-diene-3,20-dione, 21-((cyclopropylcarbonyl)oxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6alpha,11beta,16alpha)-

    2.4 Create Date
    2006-11-22
    3 Chemical and Physical Properties
    Molecular Weight 520.6 g/mol
    Molecular Formula C28H34F2O7
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass520.22725974 g/mol
    Monoisotopic Mass520.22725974 g/mol
    Topological Polar Surface Area99.1 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity1140
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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