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    Erythromyclamine

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Erythromycylamine, 26116-56-3, 9(s)-erythromycylamine, 9-epierythromycylamine, (9s)-erythromycyclamine, Brn 4241492
    Molecular Formula
    C37H70N2O12
    Molecular Weight
    735.0  g/mol
    InChI Key
    XCLJRCAJSCMIND-JCTYMORFSA-N
    FDA UNII
    YX9KV1OMA4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
    2.1.2 InChI
    InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
    2.1.3 InChI Key
    XCLJRCAJSCMIND-JCTYMORFSA-N
    2.1.4 Canonical SMILES
    CCC1C(C(C(C(C(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)N)C)O)(C)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([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)N)C)O)(C)O
    2.2 Other Identifiers
    2.2.1 UNII
    YX9KV1OMA4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 9(s)-erythromycylamine

    2. Erythromyclamine

    3. Erythromyclamine, (9r)-isomer

    4. Erythromyclamine, (9s)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. Erythromycylamine

    2. 26116-56-3

    3. 9(s)-erythromycylamine

    4. 9-epierythromycylamine

    5. (9s)-erythromycyclamine

    6. Brn 4241492

    7. (9s)-erythromycylamine A

    8. Erythromycin, 9-amino-9-deoxo-, (9s)-

    9. Yx9kv1oma4

    10. 9-amino-9-deoxoerythromycin

    11. Chembl290242

    12. Chebi:73708

    13. Ly-24410

    14. Epierythromycyl-a-amine

    15. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-(((2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one

    16. (9s)-9-amino-9-deoxyerythromycin

    17. 9-amino-9-deoxo-erythromycin, Stereoisomer

    18. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one

    19. (9s)-9-deoxy-9-aminoerythromycin A

    20. Unii-yx9kv1oma4

    21. Erythromycin, 9-amino-9-deoxo-, Stereoisomer

    22. Ec 406-790-7

    23. Erythromycin, 9-amino-9-deoxo-, (9s)- (9ci)

    24. Schembl13681694

    25. Brl-42852er

    26. Dtxsid00180750

    27. Ex-a5468

    28. Bdbm50417963

    29. Mfcd00872156

    30. Zinc94303289

    31. Akos037651084

    32. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

    33. Ac-28327

    34. Cs-15835

    35. Ly-024410

    36. Cs-0047729

    37. D95598

    38. J-016261

    39. Q27144058

    40. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-py

    41. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one (non-preferred Name)

    42. Ern

    43. Ran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 735.0 g/mol
    Molecular Formula C37H70N2O12
    XLogP33.5
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count7
    Exact Mass734.49287567 g/mol
    Monoisotopic Mass734.49287567 g/mol
    Topological Polar Surface Area203 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1140
    Isotope Atom Count0
    Defined Atom Stereocenter Count19
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1