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    21-(Acetyloxy) Tetraene (3-TR)

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 37413-91-5, 2-((8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate, 21-acetoxypregna-1,4,9(11),16-tetraene-3,20-dione, 3,20-dioxopregna-1,4,9(11),16-tetraen-21-yl acetate, 21-(acetyloxy)-pregna-1,4,9(11),16-tetraene-3,20-dione, [2-[(8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
    Molecular Formula
    C23H26O4
    Molecular Weight
    366.4  g/mol
    InChI Key
    UFEOMHFPJREVTP-PTRHGPIFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
    2.1.2 InChI
    InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1
    2.1.3 InChI Key
    UFEOMHFPJREVTP-PTRHGPIFSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC(=O)C1=CCC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C
    2.1.5 Isomeric SMILES
    CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 37413-91-5

    2. 2-((8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl Acetate

    3. 21-acetoxypregna-1,4,9(11),16-tetraene-3,20-dione

    4. 3,20-dioxopregna-1,4,9(11),16-tetraen-21-yl Acetate

    5. 21-(acetyloxy)-pregna-1,4,9(11),16-tetraene-3,20-dione

    6. [2-[(8s,10s,13s,14s)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

    7. Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-(acetyloxy)-

    8. Einecs 253-497-3

    9. Schembl8752386

    10. Chembl2348787

    11. Dtxsid60190855

    12. Amy28659

    13. Bcp10593

    14. Pregna-1,4,9(11),16-tetraene-3,20-dione,21-(acetyloxy)-

    15. Mfcd07783010

    16. Zinc77270453

    17. Akos016003151

    18. Ac-8111

    19. As-69509

    20. Hy-136340

    21. Cs-0128303

    22. D92995

    23. 413t915

    24. A874119

    25. W-106538

    26. 21-acetoxypregna-1,4,9(11),16-tetrene-3,20-dione

    27. 21-acetoxypregna-1,4,9(11),16(17)-tetraene-3,20-dione

    28. 2-[(3as,3bs,9as,11as)-9a,11a-dimethyl-7-oxo-3h,3ah,3bh,4h,5h,7h,9ah,11h,11ah-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl Acetate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 366.4 g/mol
    Molecular Formula C23H26O4
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass366.18310931 g/mol
    Monoisotopic Mass366.18310931 g/mol
    Topological Polar Surface Area60.4 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity856
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1