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    CAS 906-83-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 906-83-2, 5alpha-pregnan-3beta-ol-20-one 3beta-acetate, 3beta-hydroxy-5alpha-pregnan-20-one acetate, [(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, Allopregnan-3.beta.-ol-20-one acetate, 20-oxopregnan-3-yl acetate #
    Molecular Formula
    C23H36O3
    Molecular Weight
    360.5  g/mol
    InChI Key
    GFHOQCXDABGYAL-POBGKJHXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    2.1.2 InChI
    InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1
    2.1.3 InChI Key
    GFHOQCXDABGYAL-POBGKJHXSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
    2.1.5 Isomeric SMILES
    CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 906-83-2

    2. 5alpha-pregnan-3beta-ol-20-one 3beta-acetate

    3. 3beta-hydroxy-5alpha-pregnan-20-one Acetate

    4. [(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

    5. Allopregnan-3.beta.-ol-20-one Acetate

    6. 20-oxopregnan-3-yl Acetate #

    7. 5-pregnan-3-ol-20-one 3-acetate

    8. 20-oxo-5-beta-pregnan-3-beta-yl Acetate

    9. Schembl643029

    10. 5.alpha.-pregnan-20-one, 3.beta.-hydroxy-, Acetate

    11. Chebi:79918

    12. Pregnan-20-one, 3-(acetyloxy)-, (3.beta.,5.alpha.)-

    13. Pregnan-3-.beta.-acetoxy-20-one

    14. (3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-3-yl Acetate

    15. Nsc18318

    16. Zinc4683868

    17. 5.alpha.-pregnan-20-one, Acetate

    18. Nsc-18318

    19. Ws-01470

    20. 3.beta.-acetoxy-5.alpha.-pregnan-20-one

    21. 5

    22. A-pregnan-3

    23. A-ol-20-one 3

    24. A-acetate

    25. 5.alpha.-pregnan-3.beta.-ol-20-one, Acetate

    26. D86925

    27. Q27149082

    28. 5alpha-pregnan-3beta-ol-20-one 3beta-acetate, >=98%

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 360.5 g/mol
    Molecular Formula C23H36O3
    XLogP35.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass360.26644501 g/mol
    Monoisotopic Mass360.26644501 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity598
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1