DSSTox_CID_2902

Synopsis, Chemistry

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Also known as: Methaderm, 55541-30-5, Dexamethasone 17,21-dipropionate, St12, Ths-101, Dexamethasone propionate

Molecular Formula

C₂₈H₃₇FO₇

Molecular Weight

504.6 g/mol

InChI Key

CIWBQSYVNNPZIQ-PKWREOPISA-N

FDA UNII

K3UKR54YXW

1 2D Structure

DSSTox_CID_2902

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

2.1.2 InChI

InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1

2.1.3 InChI Key

CIWBQSYVNNPZIQ-PKWREOPISA-N

2.1.4 Canonical SMILES

CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC

2.1.5 Isomeric SMILES

CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC

2.2 Other Identifiers

2.2.1 UNII

K3UKR54YXW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dexamethasone 17,21-dipropionate

2.3.2 Depositor-Supplied Synonyms

1. Methaderm

2. 55541-30-5

3. Dexamethasone 17,21-dipropionate

4. St12

5. Ths-101

6. Dexamethasone Propionate

7. Hifmeta

8. Dexamethasone Dipropionate [usan]

9. K3ukr54yxw

10. [2-[(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Propanoate

11. St-12

12. 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate

13. 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 17,21-di(propionate)

14. Dexamethasone Propionate (jan)

15. Dexamethasone Propionate [jan]

16. Dexamethasone Dipropionate (usan)

17. Einecs 259-699-8

18. Unii-k3ukr54yxw

19. Ncgc00159443-02

20. Hifmeta (tn)

21. Dexamethazone Propionate

22. Dsstox_cid_2902

23. Dsstox_rid_76781

24. Dsstox_gsid_22902

25. Schembl43107

26. Chembl1697788

27. Dtxsid3022902

28. Chebi:135805

29. Zinc4212873

30. Tox21_113568

31. Dexamethasone Propionate [who-dd]

32. Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 17,21-dipropionate

33. Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11.beta.,16.alpha.)-

34. Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11beta,16alpha)-

35. Dexamethasone Dipropionate [who-dd]

36. Cas-55541-30-5

37. D01632

38. Dexamethasone 17,21-dipropionate [mi]

39. Q27281918

40. (11beta,16alpha)-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl Dipropanoate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇FO₇
Molecular Weight	504.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	107
Heavy Atom Count	36
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1