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Gonane Estradiol Enanthate Gonane Estradiol Enanthate

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    Technical details about DSSTox_CID_3001, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3001

    APIs // Active Pharmaceutical Ingredients

    DOSSIERs // Finished Dosage Forms

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    ANALYTICAL SOLUTION(s)

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    2D Structure
    1. Also known as: 4956-37-0, Oestradiol 17-heptanoate, Estradiol enantate, Estradiol 17-heptanoate, Estradiol enanthate [usan], [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate
    Molecular Formula
    C25H36O3
    Molecular Weight
    384.6  g/mol
    InChI Key
    RFWTZQAOOLFXAY-BZDYCCQFSA-N
    FDA UNII
    PAP315WZIA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate
    2.1.2 InChI
    InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
    2.1.3 InChI Key
    RFWTZQAOOLFXAY-BZDYCCQFSA-N
    2.1.4 Canonical SMILES
    CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
    2.1.5 Isomeric SMILES
    CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    PAP315WZIA
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4956-37-0

    2. Oestradiol 17-heptanoate

    3. Estradiol Enantate

    4. Estradiol 17-heptanoate

    5. Estradiol Enanthate [usan]

    6. [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] Heptanoate

    7. Sq 16,150

    8. Pap315wzia

    9. Sq-16150

    10. So-16150

    11. Sq-16,150

    12. Estradiol Enanthate (usan)

    13. Unii-pap315wzia

    14. Ncgc00188442-01

    15. Estradiol Heptanoate

    16. Einecs 225-599-8

    17. B-estradiol 17-enanthate

    18. Dsstox_cid_3001

    19. Dsstox_rid_76826

    20. Beta-estradiol 17-enanthate

    21. Dsstox_gsid_23001

    22. Beta-estradiol 17-heptanoate

    23. Mls006010232

    24. Schembl547096

    25. 17beta-estradiol 17-enanthate

    26. Chembl1697792

    27. Dtxsid3023001

    28. Estra-1,3,5(10)-triene-3,17beta-diol 17-heptanoate

    29. Chebi:135604

    30. Estradiol Enantate [mart.]

    31. Amy22313

    32. Bcp28275

    33. Estradiol Enantate [who-dd]

    34. Hy-b1830

    35. Zinc4215835

    36. Tox21_113032

    37. Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-heptanoate

    38. Mfcd00056542

    39. Akos015918000

    40. Estradiol 17-heptanoate [mi]

    41. Ds-2760

    42. Smr004701310

    43. Cas-4956-37-0

    44. So 16,150

    45. Cs-0013900

    46. E1151

    47. D04064

    48. 956e370

    49. A827747

    50. Q5401763

    51. Estra-1,3,5(10)-triene-3,17b-diol 17-heptanoate

    52. N'-(imino(5-nitrofuran-2-yl)methyl)propionohydrazide

    53. (17?)-3-hydroxyestra-1,3,5(10)-trien-17-yl Heptanoate

    54. (17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl Heptanoate

    55. Estra-1,3,5(10)-triene-3,17-diol (17beta)-17-heptanoate

    56. Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-heptanoate

    57. (1s,10r,11s,14s,15s)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl Heptanoate

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 384.6 g/mol
    Molecular Formula C25H36O3
    XLogP37
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass384.26644501 g/mol
    Monoisotopic Mass384.26644501 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity546
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    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

    Estrogens

    Compounds that interact with ESTROGEN RECEPTORS in target tissues to bring about the effects similar to those of ESTRADIOL. Estrogens stimulate the female reproductive organs, and the development of secondary female SEX CHARACTERISTICS. Estrogenic chemicals include natural, synthetic, steroidal, or non-steroidal compounds. (See all compounds classified as Estrogens.)

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