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Overview of CAS 76801-85-9

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4LSP9FJT5B
PharmaCompass
4LSP9FJT5B
Also known as: Azathramycin, 76801-85-9, Unii-4lsp9fjt5b, 9-deoxo-9a-aza-9a-homoerythromycin a, Dd-azaerythromycin a, Desmethylazithromycin
Molecular Formula
C37H70N2O12
Molecular Weight
734.969  g/mol
InChI Key
HRKNNHYKWGYTEN-HOQMJRDDSA-N
FDA UNII
4LSP9FJT5B

1 2D Structure

4LSP9FJT5B

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 Depositor-Supplied Synonyms

1. Azathramycin

2. 76801-85-9

3. Unii-4lsp9fjt5b

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

5. Dd-azaerythromycin A

6. Desmethylazithromycin

7. Desmethyl-azithromycin

8. 6-demethylazithromycin

9. 10-dihydro-10-deoxo-11-azaerythromycin A

10. 4lsp9fjt5b

11. Schembl6920246

12. Chembl1222181

13. Hrknnhykwgyten-hoqmjrddsa-n

14. Molport-028-744-373

15. Zinc94303232

16. Akos025401474

17. Cs-1474

18. Ac-18936

19. An-36818

20. Hy-17442

21. Sc-73489

22. 6-demethylazithromycin (azaerythromycin A)

23. Ft-0647473

24. Z3654

25. W-5397

26. 801a859

27. 9-deoxo-9 Alpha-aza-9 Alpha-homo Erythromycin A

28. 9-deoxo-9a-aza-9a-homo Erythromycin A(desmethyl Azithromycin)

29. (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-az

30. (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

31. (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

32. 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 Weight 734.969 g/mol
Molecular Formula C37H70N2O12
XLogP33.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass734.493 g/mol
Monoisotopic Mass734.493 g/mol
Topological Polar Surface Area189 A^2
Heavy Atom Count51
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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