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    Technical details about DSSTox_CID_31623, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_31623

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

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    2D Structure
    1. Also known as: Dimethisteron, Dimethisterone anhydrous, 79-64-1, Secrosteron, Lutogan, Dimetisterone [dcit]
    Molecular Formula
    C23H32O2
    Molecular Weight
    340.5  g/mol
    InChI Key
    LVHOURKCKUYIGK-RGUJTQARSA-N
    FDA UNII
    OIC9M646C5
    A synthetic progestational hormone without significant estrogenic or androgenic properties. It was formerly used as the progestational component in SEQUENTIAL ORAL CONTRACEPTIVE AGENTS .
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1
    2.1.3 InChI Key
    LVHOURKCKUYIGK-RGUJTQARSA-N
    2.1.4 Canonical SMILES
    CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O
    2.1.5 Isomeric SMILES
    CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    OIC9M646C5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6alpha,17beta)-

    2. Dimethisterone Monohydrate

    2.3.2 Depositor-Supplied Synonyms

    1. Dimethisteron

    2. Dimethisterone Anhydrous

    3. 79-64-1

    4. Secrosteron

    5. Lutogan

    6. Dimetisterone [dcit]

    7. Dimethisterone [inn]

    8. (6s,8r,9s,10r,13s,14s,17s)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one

    9. Chebi:4606

    10. Oic9m646c5

    11. Dimethisteronum

    12. Dimetisterona

    13. Dimetisterone

    14. Dimethisteronum [inn-latin]

    15. Dimetisterona [inn-spanish]

    16. 6-alpha,21-dimethylethisterone

    17. Einecs 201-215-4

    18. Dimethisterone [progestins]

    19. Unii-oic9m646c5

    20. 6-alpha-methyl-17-(1-propynyl)testosterone

    21. 6-alpha-methyl-17-alpha-propynyltestosterone

    22. 6alpha,21-dimethyl-17alpha-ethinyltestosterone

    23. P-5048

    24. 6alpha,21-dimethyl-17alpha-ethinyl Testosterone

    25. 17-alpha-ethynyl-6-alpha,21-dimethyltestosterone

    26. 6-alpha,21-dimethyl-17-alpha-ethinyltestosterone

    27. 17-beta-hydroxy-6-alpha-methyl-17-(1-propynyl)androst-4-en-3-one

    28. 17-alpha-ethynyl-17-hydroxy-6-alpha,21-dimethylandrost-4-en-3-one

    29. 17-alpha-pregn-4-en-20-yn-3-one, 6-alpha,21-dimethyl-17-hydroxy-

    30. 6-alpha,21-dimethyl-17-beta-hydroxy-17-alpha-pregn-4-en-20-yn-3-one

    31. (6-alpha,17-beta)-17-hydroxy-6-methyl-17-(1-propynyl)-androst-4-en-3-one

    32. Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6alpha,17beta)-

    33. Dimethisterone [mi]

    34. Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6-alpha,17-beta)-

    35. Dsstox_cid_31623

    36. Dsstox_rid_97507

    37. Dsstox_gsid_57834

    38. Schembl146840

    39. Dimethisterone [who-dd]

    40. Chembl2106347

    41. Dtxsid5057834

    42. Zinc3875518

    43. Tox21_113973

    44. Androst-4-en-3-one, 17-beta-hydroxy-6-alpha-methyl-17-(1-propynyl)-

    45. Cas-79-64-1

    46. Ncgc00274271-01

    47. C07628

    48. Q5277305

    49. Androst-4-en-3-one,17-hydroxy-6-methyl-17-(1-propynyl)-,(6a,17b)-

    50. (6s,8r,9s,10r,13s,14s,17s)-17-hydroxy-6,10,13-trimethyl-17-(prop-1-ynyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3(2h)-one

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 340.5 g/mol
    Molecular Formula C23H32O2
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass340.240230259 g/mol
    Monoisotopic Mass340.240230259 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity706
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Contraceptives, Oral, Synthetic

    Oral contraceptives which owe their effectiveness to synthetic preparations. (See all compounds classified as Contraceptives, Oral, Synthetic.)

    Contraceptives, Oral, Hormonal

    Oral contraceptives which owe their effectiveness to hormonal preparations. (See all compounds classified as Contraceptives, Oral, Hormonal.)

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