DSSTox_CID_2904

Also known as: 33755-46-3, Dexamethasone 17-valerate, Dv-17, Dexamethasone valerate [jan], Oi7cp949nn, [(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

Molecular Formula

C₂₇H₃₇FO₆

Molecular Weight

476.6 g/mol

InChI Key

SNHRLVCMMWUAJD-OMPPIWKSSA-N

FDA UNII

OI7CP949NN

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1

2.1.3 InChI Key

SNHRLVCMMWUAJD-OMPPIWKSSA-N

2.1.4 Canonical SMILES

CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO

2.1.5 Isomeric SMILES

CCCCC(=O)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)C(=O)CO

2.2 Other Identifiers

2.2.1 UNII

OI7CP949NN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dexamethasone 17-valerate

2.3.2 Depositor-Supplied Synonyms

1. 33755-46-3

2. Dexamethasone 17-valerate

3. Dv-17

4. Dexamethasone Valerate [jan]

5. Oi7cp949nn

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

7. Ncgc00159316-02

8. Dsstox_cid_2904

9. Dsstox_rid_76782

10. Dsstox_gsid_22904

11. Dexamethasone Valerate (jan)

12. 9-fluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione 17-valerate

13. Cas-33755-46-3

14. Einecs 251-669-2

15. Unii-oi7cp949nn

16. Betamethasone Valerate Impurity C

17. C27h37fo6

18. Ncgc00274064-01

19. 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 17-valerate

20. Dexamethasone Valarate

21. Voalla Ointment (tn)

22. Schembl124723

23. Chembl1378167

24. Dtxsid3022904

25. Dexamethasone-17 Valerate

26. Chebi:135770

27. Zinc3882051

28. Tox21_111565

29. Betamethasone Valerate Ep Impurity C

30. Akos032429285

31. Tox21_111565_1

32. Dexamethasone Valerate [who-dd]

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

34. D01948

35. Betamethasone Valerate Impurity C [ep Impurity]

36. Q27285667

37. 9-fluoro-11?,21-dihydroxy-16?-methyl-3,20-dioxopregna-1,4-dien-17-yl Pentanoate ;dv 17; Dexamethasone 17-valerate; 9-fluoro-11?,17,21-trihydroxy-16?-methyl-pregna-1,4-diene-3,20-dione 17-valerate; Betamethasone Valerate Ep Impurity C

38. Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-((1-oxopentyl)oxy)-, (11.beta.,16.alpha.)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₇FO₆
Molecular Weight	476.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	34
Formal Charge	0
Complexity	957
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

Technical details about DSSTox_CID_2904, learn more about the structure, uses, toxicity, action, side effects and more

Synopsis

Chemistry

APIs // Active Pharmaceutical Ingredients

5 Suppliers

2 JDMF

4 Listed Suppliers

DSSTox_CID_2904