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    Erythromycin Cyclocarbonate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 55224-05-0, Erythromycin cyclocarbonate, Erythromycin a cyclic 11,12-carbonate, Erythromycin a 11,12-carbonate, Erythromycin, cyclic 11,12-carbonate, 4h3125l82r
    Molecular Formula
    C38H65NO14
    Molecular Weight
    759.9  g/mol
    InChI Key
    NKLGIWNNVDPGCA-ZDYKNUMJSA-N
    FDA UNII
    4H3125L82R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
    2.1.2 InChI
    InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1
    2.1.3 InChI Key
    NKLGIWNNVDPGCA-ZDYKNUMJSA-N
    2.1.4 Canonical SMILES
    CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C
    2.2 Other Identifiers
    2.2.1 UNII
    4H3125L82R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cyclic 11,12-erythromycin A Carbonate

    2. Erythromycin A Cyclic 11,12-carbonate

    2.3.2 Depositor-Supplied Synonyms

    1. 55224-05-0

    2. Erythromycin Cyclocarbonate

    3. Erythromycin A Cyclic 11,12-carbonate

    4. Erythromycin A 11,12-carbonate

    5. Erythromycin, Cyclic 11,12-carbonate

    6. 4h3125l82r

    7. Dravercin

    8. (3ar,4r,7r,8s,9s,10r,11r,13r,15r,15ar)-10-(((2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4-ethyl-11-hydroxy-8-(((2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-3a,7,9,11,13,15-hexamethyldecahydro-6h-[1,3]dioxolo[4,5-c][1]oxacyclotetradecine-2,6,14(7h)-trione

    9. Eritromicina A Carbonato

    10. Cykliczny Weglan Erytromycyny A

    11. Erythromycin A Cyclic Carbonate

    12. Unii-4h3125l82r

    13. Carbonato Ciclico De Eritromicina A

    14. Eritromicina A Carbonato [spanish]

    15. Cykliczny Weglan Erytromycyny A [polish]

    16. Carbonato Ciclico De Eritromicina A [spanish]

    17. Chembl4788726

    18. Chebi:135881

    19. Dtxsid801031707

    20. S7550

    21. Zinc95810519

    22. Akos037515854

    23. Ccg-270443

    24. Cs-6076

    25. Ncgc00386404-01

    26. Erythromycin Cyclocarbonate [who-dd]

    27. Hy-100584

    28. Q27259580

    29. (1r,2r,5r,6s,7s,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

    30. (3ar,4r,7r,8s,9s,10r,11r,13r,15r,15ar)-10-(((2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4-ethyl-11-hydroxy-8-(((2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-3a,7,9,11,13,15-hexamethyloctahy

    31. (3ar,4r,7r,8s,9s,10r,11r,13r,15r,15ar)-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-hydroxy-8-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-tetradecahydro-[1,3]dioxolo[4,5-c]oxacyclotetradecane-2,6,14-trione

    32. 11054-95-8

    2.3.3 Other Synonyms

    1. Dravercin

    2. Erythromycin A 11,12-carbonate

    3. Erythromycin A Cyclic Carbonate

    4. Erythromycin Cyclocarbonate

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 759.9 g/mol
    Molecular Formula C38H65NO14
    XLogP34.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count7
    Exact Mass759.44050575 g/mol
    Monoisotopic Mass759.44050575 g/mol
    Topological Polar Surface Area189 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1300
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1