Osaterone acetate

Synopsis, Chemistry

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Also known as: Osaterone acetate ester, 105149-00-6, Tzp-4238, Fr26fsv5ez, 2-oxapregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-, Osaterone acetate (jan)

Molecular Formula

C₂₂H₂₇ClO₅

Molecular Weight

406.9 g/mol

InChI Key

KKTIOMQDFOYCEN-OFUYBIASSA-N

FDA UNII

FR26FSV5EZ

1 2D Structure

Osaterone acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate

2.1.2 InChI

InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1

2.1.3 InChI Key

KKTIOMQDFOYCEN-OFUYBIASSA-N

2.1.4 Canonical SMILES

CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)OCC34C)Cl)C)OC(=O)C

2.1.5 Isomeric SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)OC[C@]34C)Cl)C)OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

FR26FSV5EZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17-acetoxy-6-chloro-2-oxa-4,6 Pregnadiene-3,20-dione

2. 2-oxachloromadinone Acetate

3. Tzp 4238

4. Tzp-4238

2.3.2 Depositor-Supplied Synonyms

1. Osaterone Acetate Ester

2. 105149-00-6

3. Tzp-4238

4. Fr26fsv5ez

5. 2-oxapregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-

6. Osaterone Acetate (jan)

7. Osaterone Acetate [jan]

8. Ypozane

9. Tzp 4238

10. Ccris 6738

11. Unii-fr26fsv5ez

12. Hipros

13. 17-(acetyloxy)-6-chloro-2-oxapregna-4,6-diene-3,20-dione

14. 17-alpha-acetoxy-6-chloro-2-oxa-4,6-pregnadiene-3,20-dione

15. [(1r,3as,3br,9ar,9bs,11as)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] Acetate

16. 7-acetyl-7-(acetyloxy)-11-chloro-4ar,4b,5,6,6as,7r,8,9,9as,9br-decahydro-4a,6a-dimethylcyclopenta(5,6)naphtho(1,2-c)pyran-2(4h)-one

17. Schembl528987

18. Chebi:81713

19. 2-oxochlormadinone Acetate

20. Dtxsid501030455

21. Osaterone Acetate Ester [mi]

22. Cyclopenta(5,6)naphtho(1,2-c)pyran-2(4h)-one, 7-acetyl-7-(acetyloxy)-11-chloro-4a,4b,5,6,6a,7,8,9,9a,9b-decahydro-4a,6a-dimethyl-, (4ar,4bs,6as,7r,9as,9br)-

23. C18375

24. D11105

25. Osaterone Acetate [ema Epar Veterinary]

26. Q27155575

27. 17alpha-acetoxy-6-chloro-2-oxapregna-4,6-diene-3,20-dione

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇ClO₅
Molecular Weight	406.9 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	406.1547017 g/mol
Monoisotopic Mass	406.1547017 g/mol
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	829
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1