CAS 14622-47-0

Chemistry

Chemistry

Also known as: 981-34-0, 16-beta methyl epoxide, (4as,4bs,5as,6as,7r,8s,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, M9ay9bsi41, 9beta,11beta-epoxy-17alpha,21-dihydroxy-16beta-methylene-pregna-1,4-diene-3,20-dione, 9beta,11beta-epoxy-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione

Molecular Formula

C₂₂H₂₈O₅

Molecular Weight

372.5 g/mol

InChI Key

GBDXNHBVYAMODG-DEGNENOVSA-N

FDA UNII

M9AY9BSI41

1 2D Structure

CAS 14622-47-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,10S,11S,13S,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+/m0/s1

2.1.3 InChI Key

GBDXNHBVYAMODG-DEGNENOVSA-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

M9AY9BSI41

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 981-34-0

2. 16-beta Methyl Epoxide

3. (4as,4bs,5as,6as,7r,8s,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

4. M9ay9bsi41

5. 9beta,11beta-epoxy-17alpha,21-dihydroxy-16beta-methylene-pregna-1,4-diene-3,20-dione

6. 9beta,11beta-epoxy-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione

7. (9beta,11beta,16beta)-9,11-epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione

8. (1s,2s,10s,11s,13s,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

9. Einecs 213-563-4

10. Unii-m9ay9bsi41

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

12. 16-beta-methyl Epoxide

13. Schembl5262836

14. 9

15. A,11

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

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

18. (11alpha,16alpha)-9,11-epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione

19. Dtxsid601020538

20. 14622-47-0

21. Amy27801

22. Zinc6066702

23. Mfcd09038712

24. Akos017343721

25. Cs-w006439

26. As-17685

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

28. Betamethasone Impurity E [ep Impurity]

29. C77355

30. 981m340

31. A855442

32. W-100093

33. Q27283711

34. Beclomethasone Dipropionate Impurity R [ep Impurity]

35. 9 Beta ,11 Beta -epoxy-17,21-dihydroxy-16 Beta -methylpregna-1,4-diene-3,20-dione

36. 16alpha-methyl Epoxide(db-11); 17alpha,21-dihydroxy-9alpha,11alpha,epoxy-16alpha-methylpregn-1,4-diene-3,20-dione

37. 9,11.beta.-epoxy-17,21-dihydroxy-16.beta.-methyl-9.beta.-pregna-1,4-diene-3,20-dione

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

2.4 Create Date

2005-08-08

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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