Cloprostenol Sodium

Synopsis, Chemistry

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Also known as: 62561-03-9, 55028-72-3, (+)-cloprostenol sodium, Estrumate, Cloprostenol sodium salt, D-cloprostenol sodium salt

Molecular Formula

C₂₂H₂₈ClNaO₆

Molecular Weight

446.9 g/mol

InChI Key

IFEJLMHZNQJGQU-KXXGZHCCSA-M

FDA UNII

81129I41BJ

A synthetic prostaglandin F2alpha analog. The compound has luteolytic effects and is used for the synchronization of estrus in cattle.

1 2D Structure

Cloprostenol Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

2.1.2 InChI

InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1

2.1.3 InChI Key

IFEJLMHZNQJGQU-KXXGZHCCSA-M

2.1.4 Canonical SMILES

C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]

2.1.5 Isomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)C/C=C\CCCC(=O)[O-])O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

81129I41BJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cloprostenol

2. Cloprostenol Monosodium Salt

3. Estrumate

4. Ici 80,966

5. Ici-80,966

6. Ici80,966

7. Monosodium Salt, Cloprostenol

8. Oestrophan

9. Salt, Cloprostenol Monosodium

10. Sodium, Cloprostenol

2.3.2 Depositor-Supplied Synonyms

1. 62561-03-9

2. 55028-72-3

3. (+)-cloprostenol Sodium

4. Estrumate

5. Cloprostenol Sodium Salt

6. D-cloprostenol Sodium Salt

7. Sodium (z)-7-((1r,2r,3r,5s)-2-((r,e)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate

8. (+)-cloprostenol (sodium Salt)

9. (+/-)-cloprostenol Sodium Salt

10. Cloprostenol Sodium, (+)-

11. 81129i41bj

12. 886sav9675

13. Ici 80,996

14. Ici 80996

15. Planate

16. Sodium;(z)-7-[(1r,2r,3r,5s)-2-[(e,3r)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

17. Sodium;(z)-7-[(1s,2s,3s,5r)-2-[(e,3s)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

18. Estroplan

19. Sodium Cloprostenol

20. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e,3r)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, Sodium Salt (1:1), (5z)-

21. Ncgc00165774-02

22. Cloprostenol Sodium [usan]

23. Unii-886sav9675

24. Cloprostenol Sodium [usan:usp]

25. Einecs 259-439-3

26. Mfcd05863539

27. D-cloprostenol Sodium

28. Dsstox_cid_26500

29. Dsstox_rid_81669

30. Dsstox_gsid_46500

31. Schembl28242

32. Mls000028831

33. Bml2-g09

34. Chembl1520583

35. Dtxsid1046500

36. Unii-81129i41bj

37. Hms1361o21

38. Hms2235o09

39. Hms3268j10

40. Hms3413c18

41. Amy30120

42. Cloprostenol Sodium [mart.]

43. Ex-a1351

44. Tox21_112261

45. Cloprostenol Sodium [usp-rs]

46. Akos015967190

47. Akos024457034

48. Ac-6102

49. Cloprostenol Sodium [green Book]

50. Ncgc00159550-01

51. (+-)-sodium (z)-7-((1r*,2r*,3r*,5s*)-2-((e)-(3r*)-4-(m-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoate

52. Ac-25916

53. Cloprostenol Sodium [usp Impurity]

54. Smr000058871

55. Cloprostenol Sodium [usp Monograph]

56. Cas-55028-72-3

57. (+)-16-m-chlorophenoxy Tetranor Pgf2alpha

58. C75577

59. A850969

60. J-524247

61. J-524252

62. 16-(m-chlorophenoxy)-tetranor- Prostaglandin F2alpha,sodium Salt

63. (+/-)-sodium (z)-7-((1r*,2r*,3r*,5s*)-2-((e)-(3r*)-4-(m-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoate

64. (5z)-rel-7-[(1r,2r,3r,5s)-2-[(1e,3r)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-5-heptenoic Acid Monosodium Salt

65. (z)-7-[2beta-[(1e,3r)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3alpha,5alpha-dihydroxycyclopentan-1alpha-yl]-5-heptenoic Acid Sodium Salt

66. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e,3r)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, Monosodium Salt, (5z)-rel-

67. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e,3s)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-y))-3,5-dihydroxycyclopentyl)-, Sodium Salt (1:1),(5z)-rel-

68. 5-heptenoic Acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (1a(z),2b(1e,3r*),3.alpha.,5.alpha.)-, Sodium Salt, (+/-)-

69. 5-heptenoic Acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (1alpha(z),2beta(1e,3r*),3alpha,5alpha)-, Sodium Salt, (+-)-

70. 5-heptenoic Acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, Monosodium Salt, (1alpha(z),2beta(1e,3r*),3alpha,5alpha)-(+-)-

71. Sodium (1alpha(z),2beta(1e,3r*),3alpha,5alpha)-(1)-7-(2-(4-(3-chlorophenoxy)-3-hydroxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoate

72. Sodium (e)-7-((1r,2r,3r,5s)-2-((r,e)-3-(3-chlorophenoxy)-3-hydroxyprop-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate

73. Sodium (z)-rel-7-((1r,2r,3r,5s)-2-((r,e)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate

74. Sodium(z)-7-((1r,2r,3r,5s)-2-((r,e)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate

2.4 Create Date

2007-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈ClNaO₆
Molecular Weight	446.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	446.1472106 g/mol
Monoisotopic Mass	446.1472106 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	558
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2