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    CAS 5571-36-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 5571-36-8, Estra-5(10),9(11)-diene-3,17-dione 3-ethylene ketal, (8s,13s,14s)-13-methyl-1,2,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(4h)-one, (8s,13s,14s)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one, 3-ethylene dioxy-17-oxo-13-methyl estra-5(10)9(11)-diene, Spiro[1,3-dioxolan-2,3'-estra-5'(10'),9'(11')-dien]-17'-one
    Molecular Formula
    C20H26O3
    Molecular Weight
    314.4  g/mol
    InChI Key
    XUOQKQRMICQUQC-AOIWGVFYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
    2.1.2 InChI
    InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
    2.1.3 InChI Key
    XUOQKQRMICQUQC-AOIWGVFYSA-N
    2.1.4 Canonical SMILES
    CC12CC=C3C(C1CCC2=O)CCC4=C3CCC5(C4)OCCO5
    2.1.5 Isomeric SMILES
    C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC5(C4)OCCO5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 5571-36-8

    2. Estra-5(10),9(11)-diene-3,17-dione 3-ethylene Ketal

    3. (8s,13s,14s)-13-methyl-1,2,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(4h)-one

    4. (8s,13s,14s)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

    5. 3-ethylene Dioxy-17-oxo-13-methyl Estra-5(10)9(11)-diene

    6. Spiro[1,3-dioxolan-2,3'-estra-5'(10'),9'(11')-dien]-17'-one

    7. Mfcd08062585

    8. 3-ethylene Dioxy-17-oxo Estra-5(10), 9(11)-diene

    9. Cyclic 3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione

    10. Ec 427-230-8

    11. Schembl1173789

    12. 3,3-(ethylenedioxy)estra-5(10),9(11)-dien-17-one

    13. Dtxsid30427741

    14. Bcp13464

    15. Zinc4026276

    16. Stl556506

    17. Akos015840140

    18. Akos016011499

    19. Cs-w007969

    20. Gs-3157

    21. (8s,13s,14s)-13-methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one

    22. Ac-28722

    23. E0918

    24. 571e368

    25. A870115

    26. Q-102805

    27. 3,3-ethylenedioxyestra-5(10), 9(11)-dien-17-one

    28. 3,3-ethylenedioxyestra-5(10),9(11)-diene-17-one

    29. 3-ethylenedioxy-estra-5(10), 9(11)-dien-17-one

    30. Q63395993

    31. 3,3-(ethylenedioxy)estra-5(10),9(11)-diene-17-one

    32. 3,3-ethylenedioxy-estra-5(10),9(11)-diene-17-one

    33. 3-ethylene Dioxy-17-oxo Estra-5 (10), 9(11)-diene

    34. Cyclic 3-(1,2-ethanediyl Acetal) Estra-5(10),9(11)-diene-3,17-dione

    35. (10's,11's,15's)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0?,?.0??,??]heptadecane]-1'(17'),2'(7')-dien-14'-one

    36. (10's,11's,15's)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),2'(7')-dien-14'-one

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 314.4 g/mol
    Molecular Formula C20H26O3
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass314.18819469 g/mol
    Monoisotopic Mass314.18819469 g/mol
    Topological Polar Surface Area35.5 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity623
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1