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    CAS 76801-85-9

    BUILDING BLOCK

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    2D Structure
    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

    2D Structure

    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 Weight 735.0 g/mol
    Molecular Formula C37H70N2O12
    XLogP33.6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count7
    Exact Mass734.49287567 g/mol
    Monoisotopic Mass734.49287567 g/mol
    Topological Polar Surface Area189 Ų
    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