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DSSTox_CID_3001

DSSTox_CID_3001

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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

1 2D Structure

DSSTox_CID_3001

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 Formula	C₂₅H₃₆O₃
Molecular Weight	384.6 g/mol
XLogP3	7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	384.26644501 g/mol
Monoisotopic Mass	384.26644501 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	546
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)