CAS 24916-90-3

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Also known as: 24916-90-3, 16-alpha-methylepoxide, 45o198js6w, 9beta,11beta-epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione, Dexamethasone ep impurity d, (1s,2s,10s,11s,13r,14r,15s,17r)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

Molecular Formula

C₂₂H₂₈O₅

Molecular Weight

372.5 g/mol

InChI Key

GBDXNHBVYAMODG-QDBZYVRYSA-N

FDA UNII

45O198JS6W

1 2D Structure

CAS 24916-90-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

2.1.2 InChI

InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1

2.1.3 InChI Key

GBDXNHBVYAMODG-QDBZYVRYSA-N

2.1.4 Canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C

2.1.5 Isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C

2.2 Other Identifiers

2.2.1 UNII

45O198JS6W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 24916-90-3

2. 16-alpha-methylepoxide

3. 45o198js6w

4. 9beta,11beta-epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione

5. Dexamethasone Ep Impurity D

6. (1s,2s,10s,11s,13r,14r,15s,17r)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

7. (1s,2s,10s,11s,13r,14r,15s,17s)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

8. 16alpha-methylepoxide

9. 16-alpha Methyl Epoxide

10. Unii-45o198js6w

11. 17,21-dihydroxy-16?-methyl-9?,11?-epoxypregna-1,4-diene-3,20-dione

12. 17,21-dihydroxy-16alpha-methyl-9beta,11beta-epoxypregna-1,4-diene-3,20-dione

13. 8dm

14. Einecs 246-529-2

15. Dob-mn

16. Ec 246-529-2

17. (9b,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione

18. Schembl5261130

19. 9

20. A,11

21. A-epoxy-17,21-dihydroxy-16

22. A-methylpregna-1,4-diene-3,20-dione

23. Dtxsid10862499

24. Act03259

25. Amy14575

26. Hy-n0348

27. Z1m410

28. Zinc21298766

29. Akos015895224

30. Ac-1550

31. Cs-6951

32. As-80742

33. Dexamethasone Impurity D [ep Impurity]

34. D97367

35. A817550

36. Mometasone Furoate Impurity L [ep Impurity]

37. Q27258856

38. (9b,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione

39. 9 Beta ,11 Beta -epoxy-17,21-dihydroxy-16 Alpha -methylpregna-1,4-diene-3,20-dione

40. 9beta,11beta-epoxy-17alpha,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione

41. (1s,2s,10s,11s,13r,14r,15s,17s)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0(1),(1)?.0(2),?.0(1)(1),(1)?]octadeca-3,6-dien-5-one

42. (4as,4bs,5as,6as,7r,8r,9as,9bs)-7-hydroxy-7-(2-hydroxyacetyl)-4a,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2(4ah)-one

43. (9b,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione[095h]

44. 9.beta.,11.beta.-epoxy-17,21-dihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione

45. 9.beta.-pregna-1,4-diene-3,20-dione, 9,11.beta.-epoxy-17,21-dihydroxy-16.alpha.-methyl-

46. Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9.beta.,11.beta.,16.alpha.)-

47. Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9beta,11beta,16alpha)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈O₅
Molecular Weight	372.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	372.19367399 g/mol
Monoisotopic Mass	372.19367399 g/mol
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	814
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

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