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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 40098-26-8, Norprostol, 1-cyclopentene-1-heptanoic acid, 3-hydroxy-5-oxo-, methyl ester, Methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate, 8i3o2my5fn, Methyl 7-[(3rs)-3-hydroxy-5-oxocyclopent-1-enyl]heptanoate

Molecular Formula

C₁₃H₂₀O₄

Molecular Weight

240.29 g/mol

InChI Key

PQKUWAVOSCVDCT-UHFFFAOYSA-N

FDA UNII

8I3O2MY5FN

1 2D Structure

Norprostol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate

2.1.2 InChI

InChI=1S/C13H20O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8,11,14H,2-7,9H2,1H3

2.1.3 InChI Key

PQKUWAVOSCVDCT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)CCCCCCC1=CC(CC1=O)O

2.2 Other Identifiers

2.2.1 UNII

8I3O2MY5FN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 40098-26-8

2. Norprostol

3. 1-cyclopentene-1-heptanoic Acid, 3-hydroxy-5-oxo-, Methyl Ester

4. Methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate

5. 8i3o2my5fn

6. Methyl 7-[(3rs)-3-hydroxy-5-oxocyclopent-1-enyl]heptanoate

7. Unii-8i3o2my5fn

8. Misoprostol Impurity F [ep]

9. Misoprostol Impurity, Norprostol- [usp]

10. 2-amino-3,5-dinitrothophene

11. Methyl(s)-(-)-3-hydroxy-5-oxo-1-cyclopentene-1-heptanoate

12. Schembl2720980

13. Methyl7-(3-hydroxy-5-oxocyclopent-1-en-1-yl)heptanoate

14. Dtxsid90960548

15. Methyl 7-(3-hydroxy-5-oxo-1-cyclopenten-1-yl)heptanoate

16. 3-hydroxy-5-oxo-1-cyclopentene-1-heptanoic Acid Methyl Ester

17. Methyl (+/-)-3xi-hydroxy-5-oxo-1-cyclopentene-1-heptanoate

18. Akos016009197

19. Ac-28145

20. Db-049719

21. Db-070247

22. Ft-0639697

23. Ft-0774206

24. Misoprostol Impurity F [ep Impurity]

25. Methyl 3-hydroxy-5-oxocylopent-1-eneheptanoate

26. Methyl 3-hydroxy-5-oxocyclopent-1-eneheptanoate

27. A854969

28. A1-01383

29. Methyl 3(rs)-hydroxy-5-oxocyclopent-1-eneheptanoate

30. 4-hydroxy-2-(6-methoxycarbonylhexyl)-2-cyclopentenone

31. Q27270564

32. Misoprostol Impurity, Norprostol- [usp Impurity]

33. Methyl 7-(3(rs)-hydroxy-5-oxocyclopent-1-en--yl)heptanoate

34. 7-(3-hydroxy-5-oxo-1-cyclopentenyl)-heptanoic Acid Methyl Ester

35. Methyl (+/-)-3.xi.-hydroxy-5-oxo-1-cyclopentene-1-heptanoate

2.4 Create Date

2005-09-12

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀O₄
Molecular Weight	240.29 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	240.13615911 g/mol
Monoisotopic Mass	240.13615911 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	307
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1