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    Technical details about DSSTox_CID_31646, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_31646

    PRICE INFORMATION

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Dehydropregnenolone acetate, 979-02-2, 16,17-didehydropregnenolone acetate, Nsc 37741, 3beta-acetoxypregna-5,16-dien-20-one, [(3s,8r,9s,10r,13s,14s)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
    Molecular Formula
    C23H32O3
    Molecular Weight
    356.5  g/mol
    InChI Key
    MZWRIOUCMXPLKV-RFOVXIPZSA-N
    FDA UNII
    832VMW7ZGC
    16-dehydropregnenolone acetate is a natural product found in Sphaceloma with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    2.1.2 InChI
    InChI=1S/C23H32O3/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/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1
    2.1.3 InChI Key
    MZWRIOUCMXPLKV-RFOVXIPZSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
    2.1.5 Isomeric SMILES
    CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    832VMW7ZGC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Dehydropregnenolone Acetate

    2.3.2 Depositor-Supplied Synonyms

    1. Dehydropregnenolone Acetate

    2. 979-02-2

    3. 16,17-didehydropregnenolone Acetate

    4. Nsc 37741

    5. 3beta-acetoxypregna-5,16-dien-20-one

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

    7. 832vmw7zgc

    8. Chembl1761683

    9. Chebi:34163

    10. Nsc-37741

    11. 16-dpa

    12. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3b)-

    13. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3.beta.)-

    14. 3beta-acetoxy-5,16-pregnadien-20-one

    15. 3.beta.-acetoxypregna-5,16-dien-20-one

    16. 20-oxopregna-5,16-dien-3.beta.-yl Acetate

    17. 20-oxopregna-5,16-dien-3-beta-yl Acetate

    18. Einecs 213-558-7

    19. Brn 1026798

    20. 20-oxopregna-5,16-dien-3beta-yl Acetate

    21. (3-beta)-3-(acetyloxy)pregna-5,16-dien-20-one

    22. Pregna-5,16-dien-20-one, 3-beta-hydroxy-, Acetate

    23. Pregnadienolone Acetate

    24. 3beta-hydroxy-5,16-pregnadien-20-one Acetate

    25. Unii-832vmw7zgc

    26. 4-hydroxy-4-methoxybiphenyl

    27. Dsstox_cid_31646

    28. Dsstox_rid_97530

    29. Dsstox_gsid_57857

    30. 16-dehydropregnenlone Acetate

    31. 4-08-00-01125 (beilstein Handbook Reference)

    32. Abiraterone Related Compound 1 (pregnenolone-16-ene Acetate)

    33. Pregna-5,16-dien-20-one, 3beta-hydroxy-, Acetate

    34. Schembl1982395

    35. Dtxsid8057857

    36. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3beta)-

    37. Pregna-5,16-dien-20-one, 3.beta.-hydroxy-, Acetate

    38. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3-beta)-

    39. Nsc37741

    40. Zinc2105100

    41. (-)-16-dehydropregnenolone Acetate

    42. Tox21_113909

    43. Bdbm50340426

    44. Mfcd00051130

    45. Akos015917345

    46. Ks-1008

    47. Pregna-5, 3.beta.-hydroxy-, Acetate

    48. Ncgc00262911-01

    49. Cas-979-02-2

    50. 3beta-acetyloxy-pregna-5,16-dien-20-one

    51. 5,16-pregnadien-3beta-ol-20-one Acetate

    52. Pregna-5, 3-(acetyloxy)-, (3.beta.)-

    53. 3.beta.-acetoxy-pregn-5,16-diene-20-one

    54. 3.beta.-acetoxy-pregnan-5,16-dien-20-one

    55. Cs-0015248

    56. 5,16-pregnadiene-3.beta.-ol-20-one Acetate

    57. Q-200100

    58. 20-oxopregna-5,16-dien-3-yl Acetate, (3.beta.)-

    59. Q27115857

    60. (3.beta.)-3-(acetyloxy)pregna-5,16-dien-20-one

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 356.5 g/mol
    Molecular Formula C23H32O3
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass356.23514488 g/mol
    Monoisotopic Mass356.23514488 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity702
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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