Erythromyclamine

Synopsis, Chemistry

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Also known as: Erythromycylamine, 26116-56-3, 9(s)-erythromycylamine, 9-epierythromycylamine, (9s)-erythromycyclamine, Brn 4241492

Molecular Formula

C₃₇H₇₀N₂O₁₂

Molecular Weight

735.0 g/mol

InChI Key

XCLJRCAJSCMIND-JCTYMORFSA-N

FDA UNII

YX9KV1OMA4

1 2D Structure

Erythromyclamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-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-oxacyclotetradecan-2-one

2.1.2 InChI

InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(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/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

2.1.3 InChI Key

XCLJRCAJSCMIND-JCTYMORFSA-N

2.1.4 Canonical SMILES

CCC1C(C(C(C(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)N)C)O)(C)O

2.1.5 Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([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)N)C)O)(C)O

2.2 Other Identifiers

2.2.1 UNII

YX9KV1OMA4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 9(s)-erythromycylamine

2. Erythromyclamine

3. Erythromyclamine, (9r)-isomer

4. Erythromyclamine, (9s)-isomer

2.3.2 Depositor-Supplied Synonyms

1. Erythromycylamine

2. 26116-56-3

3. 9(s)-erythromycylamine

4. 9-epierythromycylamine

5. (9s)-erythromycyclamine

6. Brn 4241492

7. (9s)-erythromycylamine A

8. Erythromycin, 9-amino-9-deoxo-, (9s)-

9. Yx9kv1oma4

10. 9-amino-9-deoxoerythromycin

11. Chembl290242

12. Chebi:73708

13. Ly-24410

14. Epierythromycyl-a-amine

15. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-(((2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-(((2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one

16. (9s)-9-amino-9-deoxyerythromycin

17. 9-amino-9-deoxo-erythromycin, Stereoisomer

18. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one

19. (9s)-9-deoxy-9-aminoerythromycin A

20. Unii-yx9kv1oma4

21. Erythromycin, 9-amino-9-deoxo-, Stereoisomer

22. Ec 406-790-7

23. Erythromycin, 9-amino-9-deoxo-, (9s)- (9ci)

24. Schembl13681694

25. Brl-42852er

26. Dtxsid00180750

27. Ex-a5468

28. Bdbm50417963

29. Mfcd00872156

30. Zinc94303289

31. Akos037651084

32. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-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-oxacyclotetradecan-2-one

33. Ac-28327

34. Cs-15835

35. Ly-024410

36. Cs-0047729

37. D95598

38. J-016261

39. Q27144058

40. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-py

41. (3r,4s,5s,6r,7r,9r,10s,11s,12r,13s,14r)-10-amino-6-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one (non-preferred Name)

42. Ern

43. Ran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2h-pyran-2-yl]oxy

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₇₀N₂O₁₂
Molecular Weight	735.0 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	734.49287567 g/mol
Monoisotopic Mass	734.49287567 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1