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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

Estradiol Enanthate
1 2D Structure

Estradiol Enanthate

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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