CAS 76801-85-9

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Also known as: Azaerythromycin a, 76801-85-9, 6-demethylazithromycin, 9-deoxo-9a-aza-9a-homoerythromycin a, 4lsp9fjt5b, Azaerythromycin

Molecular Formula

C₃₇H₇₀N₂O₁₂

Molecular Weight

735.0 g/mol

InChI Key

HRKNNHYKWGYTEN-HOQMJRDDSA-N

FDA UNII

4LSP9FJT5B

1 2D Structure

CAS 76801-85-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

2.1.2 InChI

InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

2.1.3 InChI Key

HRKNNHYKWGYTEN-HOQMJRDDSA-N

2.1.4 Canonical SMILES

CCC1C(C(C(NCC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O

2.1.5 Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](NC[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

2.2 Other Identifiers

2.2.1 UNII

4LSP9FJT5B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 10-dihydro-10-deoxo-11-azaerythromycin A

2. Dd-azaerythromycin A

2.3.2 Depositor-Supplied Synonyms

1. Azaerythromycin A

2. 76801-85-9

3. 6-demethylazithromycin

4. 9-deoxo-9a-aza-9a-homoerythromycin A

5. 4lsp9fjt5b

6. Azaerythromycin

7. Desmethyl Azithromycin

8. Dd-azaerythromycin A

9. Unii-4lsp9fjt5b

10. 9-deoxo-9a-aza-9a-homo Erythromycin A Desmethyl Azithromycin

11. Desmethyl

12. Desmethyl-azithromycin

13. Azithromycin Impurity A

14. (desmethyl Azithromycin)

15. 10-dihydro-10-deoxo-11-azaerythromycin A

16. Ec 616-385-9

17. Schembl6920246

18. Chembl1222181

19. Dtxsid30998123

20. Azaerythromycin A [usp-rs]

21. 2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-c-methyl-3-o-methylhexopyranoside

22. Mfcd09038719

23. S4978

24. Zinc94303232

25. Akos025401474

26. Ccg-270420

27. Cs-1474

28. 9-deoxo-9a-aza-9a-homo Erythromycin A

29. (2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-(4-dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

30. Ac-18936

31. Hy-17442

32. 6-demethylazithromycin (azaerythromycin A)

33. Azithromycin Impurity A [ep Impurity]

34. 801a859

35. Q27260028

36. (2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-(((2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-2-ethyl-3,4,10-trihydroxy-13-(((2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

37. (2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

38. (2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-11-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8

39. 1-oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl)oxy)-, (2r-(2r*,3s*,4r*,5r*,8r*,10r*,11r*,12s*,13s*,14r*))-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₇₀N₂O₁₂
Molecular Weight	735.0 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	734.49287567 g/mol
Monoisotopic Mass	734.49287567 g/mol
Topological Polar Surface Area	189 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1120
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1