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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 85197-77-9, Sq-27239, Sq 27,239, Tipredane (usan), 169d68e13p, Tipredane [usan]

Molecular Formula

C₂₂H₃₁FO₂S₂

Molecular Weight

410.6 g/mol

InChI Key

DXEXNWDGDYUITL-FXSSSKFRSA-N

FDA UNII

169D68E13P

1 2D Structure

Tipredane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1

2.1.3 InChI Key

DXEXNWDGDYUITL-FXSSSKFRSA-N

2.1.4 Canonical SMILES

CCSC1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)SC

2.1.5 Isomeric SMILES

CCS[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SC

2.2 Other Identifiers

2.2.1 UNII

169D68E13P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)androsta-1,4-dien-3-one

2. Sq 27239

3. Sq-27239

2.3.2 Depositor-Supplied Synonyms

1. 85197-77-9

2. Sq-27239

3. Sq 27,239

4. Tipredane (usan)

5. 169d68e13p

6. Tipredane [usan]

7. Tipredanum

8. Tipredano

9. Brn 4823918

10. Tipredanum [latin]

11. Tipredano [spanish]

12. Tipredane [usan:inn:ban]

13. Unii-169d68e13p

14. Tipredane [inn]

15. Schembl9569097

16. Chembl1908322

17. Chebi:175291

18. Dtxsid101318657

19. Zinc4214473

20. Bdbm50369181

21. 9-fluoro-11beta-hydroxyandrosta-1,4-diene-3,17-dione (17r)-17-(ethyl Methyl Mercaptole)

22. (11-beta,17-alpha)-17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)androsta-1,4-dien-3-one

23. (8s,9r,10s,11s,13s,14s,17r)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

24. D06161

25. Q27251795

26. 1-ethyl-2-methyl-1h-benzoimidazole-5-carboxylicacidethylester

27. (8s,9r,10s,11s,13s,14s,17r)-17-ethylsulanyl-9-luoro-11-hydroxy-10,13-dimethyl-17-methylsulanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

28. Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11.beta.,17.alpha.)-

29. Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11beta,17alpha)-

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₁FO₂S₂
Molecular Weight	410.6 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	410.17495074 g/mol
Monoisotopic Mass	410.17495074 g/mol
Topological Polar Surface Area	87.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	721
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1