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Chemistry

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Also known as: 155030-63-0, Emodepside [inn], Bay-44-4400, Bay 44-4400, Yz647y5gc9, Chebi:78739

Molecular Formula

C₆₀H₉₀N₆O₁₄

Molecular Weight

1119.4 g/mol

InChI Key

ZMQMTKVVAMWKNY-YSXLEBCMSA-N

FDA UNII

YZ647Y5GC9

Emodepside is an anthelmintic drug that is effective against a number of gastrointestinal nematodes, is licensed for use in cats and belongs to the class of drugs known as the octadepsipeptides, a relatively new class of anthelmintic.

1 2D Structure

Emodepside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

2.1.2 InChI

InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1

2.1.3 InChI Key

ZMQMTKVVAMWKNY-YSXLEBCMSA-N

2.1.4 Canonical SMILES

CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C

2.1.5 Isomeric SMILES

C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C

2.2 Other Identifiers

2.2.1 UNII

YZ647Y5GC9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 155030-63-0

2. Emodepside [inn]

3. Bay-44-4400

4. Bay 44-4400

5. Yz647y5gc9

6. Chebi:78739

7. Pf-1022-221

8. (3s,6r,9s,12r,15s,18r,21s,24r)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis(4-morpholinobenzyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone

9. Pf 1022-221

10. (3s,6r,9s,12r,15s,18r,21s,24r)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

11. Cyclo((r)-lactoyl-n-methyl-l-leucyl-(r)-3-(p-morpholinophenyl)lactoyl-n-methyl-l-leucyl-(r)-lactoyl-n-methyl-l-leucyl-(r)-3-(p-morpholinophenyl)lactoyl-n-methyl-l-leucyl)

12. (3~{s},6~{r},9~{s},12~{r},15~{s},18~{r},21~{s},24~{r})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

13. Emodepsida

14. Emodepsidum

15. Unii-yz647y5gc9

16. Cyclo[(r)-lactoyl-n-methyl-l-leucyl-(r)-3-(p-morpholinophenyl)lactoyl-n-methyl-l-leucyl-(r)-lactoyl-n-methyl-l-leucyl-(r)-3-(p-morpholinophenyl)lactoyl-n-methyl-l-leucyl]

17. Emodepside [mi]

18. Schembl167580

19. Emodepside [green Book]

20. Chembl2104404

21. Dtxsid50165799

22. Procox Component Emodepside

23. Profender Component Emodepside

24. Emodepside Component Of Procox

25. Db11403

26. Emodepside [ema Epar Veterinary]

27. Emodepside Component Of Profender

28. Ncgc00507682-01

29. Ac-31930

30. C18390

31. E74446

32. A929940

33. Q1339032

34. (3s,6r,9s,12r,15s,18r,21s,24r)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[4-(morpholin-4-yl)benzyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone

35. 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

36. 8i2

37. Cyclo [d-2-hydroxypropanoyl-n-methyl-l-leucyl-3-[4-(4-morpholinyl)phenyl]-d-2-hydroxypropanoyl-n-methyl-l-leucyl-d-2-hydroxypropanoyl-n-methyl-l-leucyl-3-[4-(4-morpholinyl)phenyl]-d-2-hydroxypropanoyl-n-methyl-l-leucyl]

38. Cyclo {d-lactoyl-n-methyl-l-leucyl-3-[4-(4-morpholinyl)phenyl]-d-lactoyl-n-methyl-l-leucyl-d-lactoyl-n-methyl-l-leucyl-3-[4-(4-morpholinyl)phenyl]-d-lactoyl-n-methyl-l-leucyl}

39. Cyclo((.alpha.r)-.alpha.-hydroxy-4-(4-morpholinyl)benzenepropanoyl-n-methyl-l-leucyl-(2r)-2-hydroxypropanoyl-n-methyl-l-leucyl-(.alpha.r)-.alpha.-hydroxy-4-(4-morpholinyl)benzenepropanoyl-n-methyl-l-leucyl-(2r)-2-hydroxypropanoyl-n-methyl-l-leucyl)

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₉₀N₆O₁₄
Molecular Weight	1119.4 g/mol
XLogP3	9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	14
Exact Mass	1118.65150157 g/mol
Monoisotopic Mass	1118.65150157 g/mol
Topological Polar Surface Area	211 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	1900
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1