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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 74513-62-5, Ru 27987, Ru-27987, 4658k0h08w, Trimegestone [inn], Totelle sekvens, ondeva

Molecular Formula

C₂₂H₃₀O₃

Molecular Weight

342.5 g/mol

InChI Key

JUNDJWOLDSCTFK-MTZCLOFQSA-N

FDA UNII

4658K0H08W

Trimegestone has been used in trials studying the treatment of Postmenopause.

1 2D Structure

Trimegestone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1

2.1.3 InChI Key

JUNDJWOLDSCTFK-MTZCLOFQSA-N

2.1.4 Canonical SMILES

CC(C(=O)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)C)C)O

2.1.5 Isomeric SMILES

C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C)O

2.2 Other Identifiers

2.2.1 UNII

4658K0H08W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17-(2-hydroxy-1-oxopropyl)-17-methylestra-4,9-dien-3-one

2. 21-hydroxypromegestone

3. Ru 27987

4. Ru 27988

5. Ru-27987

6. Ru-27988

7. Trimegestone, (17beta(r))-isomer

2.3.2 Depositor-Supplied Synonyms

1. 74513-62-5

2. Ru 27987

3. Ru-27987

4. 4658k0h08w

5. Trimegestone [inn]

6. Totelle Sekvens, Ondeva

7. Ondeva

8. Trimegestone [usan:inn:ban]

9. Unii-4658k0h08w

10. (8s,13s,14s,17s)-17-[(2s)-2-hydroxypropanoyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

11. Trimegestone (usan/inn)

12. Trimegestone [usan]

13. Trimegestone [mart.]

14. Schembl518768

15. Trimegestone [who-dd]

16. Chembl2104765

17. Chebi:136027

18. Dtxsid201317995

19. Zinc4217604

20. Akos015967450

21. At35938

22. Db13129

23. Ac-24967

24. D06235

25. 513t625

26. A838156

27. Q7842164

28. 17beta-(s)-lactoyl-17-methylestra-4,9-dien-3-one

29. 17.beta.-(s)-lactoyl-17-methylestra-4,9-dien-3-one

30. Estra-4,9-dien-3-one, 17-(2-hydroxy-1-oxopropyl)-17-methyl-, (17.beta.(s))-

31. Estra-4,9-dien-3-one, 17-(2-hydroxy-1-oxopropyl)-17-methyl-, (17beta(s))-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀O₃
Molecular Weight	342.5 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	342.21949481 g/mol
Monoisotopic Mass	342.21949481 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	700
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