CAS 7704-67-8

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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

CAS 7704-67-8

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 Formula	C₃₈H₆₈N₂O₁₃S
Molecular Weight	793.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Exact Mass	792.44421140 g/mol
Monoisotopic Mass	792.44421140 g/mol
Topological Polar Surface Area	219 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2