Erythromycin Propionate

Synopsis, Chemistry

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Also known as: 134-36-1, Propionylerythromycin, Erythromycin, 2'-propanoate, Erythromycin 2'-propionate, Erythromycin 2'-propanoate, Erythromycin, 2'-propionate

Molecular Formula

C₄₀H₇₁NO₁₄

Molecular Weight

790.0 g/mol

InChI Key

TYQXKHPOXXXCTP-CSLYCKPJSA-N

FDA UNII

HB75CIT999

1 2D Structure

Erythromycin Propionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate

2.1.2 InChI

InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1

2.1.3 InChI Key

TYQXKHPOXXXCTP-CSLYCKPJSA-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)OC(=O)CC)(C)O)C)C)O)(C)O

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)OC(=O)CC)(C)O)C)C)O)(C)O

2.2 Other Identifiers

2.2.1 UNII

HB75CIT999

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Propionyl Eryhthromycin

2.3.2 Depositor-Supplied Synonyms

1. 134-36-1

2. Propionylerythromycin

3. Erythromycin, 2'-propanoate

4. Erythromycin 2'-propionate

5. Erythromycin 2'-propanoate

6. Erythromycin, 2'-propionate

7. Erythromycin A 2'-propanoate

8. Erythromycin Propionate [usan]

9. Monopropionylerythromycin

10. Hb75cit999

11. Chebi:48913

12. [(2s,3r,4s,6r)-4-(dimethylamino)-2-[[(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] Propanoate

13. Dsstox_cid_2994

14. Dsstox_rid_76822

15. Dsstox_gsid_22994

16. Erythromycin Propionate (usan)

17. (3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-4-(2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-o-propanoyl-beta-d-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione

18. Cas-134-36-1

19. Unii-hb75cit999

20. Einecs 205-140-8

21. Erythromycin-estolate

22. Spectrum_001189

23. Spectrum2_001435

24. Spectrum3_001465

25. Spectrum4_000434

26. Spectrum5_001157

27. Ncgc00094921-01

28. Erythromycinpropionate

29. Erythromycin 2''-propionate

30. Bspbio_002989

31. Kbiogr_000788

32. Kbioss_001669

33. Divk1c_000009

34. Schembl153012

35. Spbio_001570

36. Chembl2220427

37. Dtxsid9022994

38. Kbio1_000009

39. Kbio2_001669

40. Kbio2_004237

41. Kbio2_006805

42. Kbio3_002489

43. Ninds_000009

44. Erythromycin Propionate [mi]

45. Tox21_113189

46. Zinc87496183

47. Tox21_113189_1

48. Erythromycin Propionate [who-dd]

49. Idi1_000009

50. Ncgc00179619-06

51. Sbi-0051676.p002

52. D02525

53. Ab00053610_02

54. Sr-01000872590

55. Sr-01000872590-1

56. Brd-k39746403-084-01-5

57. Q27121386

58. Erythromycin, 2'-(3r*,4s*,5s*,6r*,7r*,9r*,11r*,12r*,13s*,14r*)-4-((2,6-dideoxy-3-c-methyl-3-o-methyl-alpha-l-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((2- Propanoate-3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₇₁NO₁₄
Molecular Weight	790.0 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	10
Exact Mass	789.48745594 g/mol
Monoisotopic Mass	789.48745594 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1300
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	1