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CAS 14622-47-0
PharmaCompass
  • Chemistry
CAS 14622-47-0
Also known as: 16-beta methyl epoxide, 981-34-0, (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, Unii-m9ay9bsi41, M9ay9bsi41, 16-beta methyl epoxide; db11
Molecular Formula
C22H28O5
Molecular Weight
372.461  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 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
2.1.2 InChI Key
GBDXNHBVYAMODG-DEGNENOVSA-N
2.1.3 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C
2.1.4 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. 16-beta Methyl Epoxide

2. 981-34-0

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. Unii-m9ay9bsi41

5. M9ay9bsi41

6. 16-beta Methyl Epoxide; Db11

7. Ak-62193

8. 9beta,11beta-epoxy-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione

9. Einecs 213-563-4

10. 16-beta-methyl Epoxide

11. Ac1l2rtq

12. Dexamethasone 9-11 Epoxide

13. Bethametasone 9-11- Epoxide

14. Schembl5262836

15. 9

16. A,11

17. A-epoxy-17,21-dihydroxy-16

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

19. Dtxsid40275977

20. Molport-006-112-733

21. 14622-47-0

22. Zinc6066702

23. An-704

24. Mfcd09038712

25. Akos017343721

26. Acn-043340

27. Cs-w006439

28. Aj-55597

29. As-17685

30. Bc226382

31. Ab0020451

32. St24034757

33. V1323

34. 981m340

35. W-100093

36. 9,11?-epoxy-17,21-dihydroxy-16?-methyl-9?-pregna-1,4-diene-3,20-dione

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

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 372.461 g/mol
Molecular Formula C22H28O5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass372.194 g/mol
Monoisotopic Mass372.194 g/mol
Topological Polar Surface Area87.1 A^2
Heavy Atom Count27
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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