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    CAS 7704-67-8

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 7704-67-8, Erythromycin, thiocyanate (salt), Y7a95yri88, Gallimycin, Erythromycin (thiocyanate), (3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-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-oxacyclotetradecane-2,10-dione;thiocyanic acid
    Molecular Formula
    C38H68N2O13S
    Molecular Weight
    793.0  g/mol
    InChI Key
    WVRRTEYLDPNZHR-YZPBMOCRSA-N
    FDA UNII
    Y7A95YRI88
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione;thiocyanic acid
    2.1.2 InChI
    InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(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;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
    2.1.3 InChI Key
    WVRRTEYLDPNZHR-YZPBMOCRSA-N
    2.1.4 Canonical SMILES
    CCC1C(C(C(C(=O)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)C)O)(C)O.C(#N)S
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]([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]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.C(#N)S
    2.2 Other Identifiers
    2.2.1 UNII
    Y7A95YRI88
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 7704-67-8

    2. Erythromycin, Thiocyanate (salt)

    3. Y7a95yri88

    4. Gallimycin

    5. Erythromycin (thiocyanate)

    6. (3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-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-oxacyclotetradecane-2,10-dione;thiocyanic Acid

    7. Unii-y7a95yri88

    8. Einecs 231-723-1

    9. Erytrovet

    10. Bactenix V 300

    11. Ec 231-723-1

    12. Schembl1426638

    13. Hy-b0220d

    14. Dtxsid50858755

    15. Mfcd00072026

    16. S5227

    17. Akos015951286

    18. Ccg-270484

    19. Cs-0099550

    20. Erythromycin Thiocyanate [green Book]

    21. D07909

    22. 704e678

    23. Q-201068

    24. Q27294346

    25. Thiocyanic Acid, Compd. With Erythromycin (1:1)

    26. (3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-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-1-oxacyclotetradecane-2,10-dione; Sulfanylformonitrile

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 793.0 g/mol
    Molecular Formula C38H68N2O13S
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count7
    Exact Mass792.44421140 g/mol
    Monoisotopic Mass792.44421140 g/mol
    Topological Polar Surface Area219 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1210
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2