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CAS 13127-18-9
PharmaCompass
CAS 13127-18-9
Also known as: 13127-18-9, Roxithromycin impurity c, 9-erythromycin a oxime, 9-erythromycin 9-oxime, Ac1o6xjy, Schembl13615734
Molecular Formula
C37H68N2O13
Molecular Weight
748.952  g/mol
InChI Key
KYTWXIARANQMCA-ZTILBQITSA-N

1 2D Structure

CAS 13127-18-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-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/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/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
KYTWXIARANQMCA-ZTILBQITSA-N
2.1.4 Canonical SMILES
CCC1C(C(C(C(=NO)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
2.1.5 Isomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/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
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 13127-18-9

2. Roxithromycin Impurity C

3. 9-erythromycin A Oxime

4. 9-erythromycin 9-oxime

5. Ac1o6xjy

6. Schembl13615734

7. Zinc94303288

8. Erythromycin A Oxime (roxithromycin Impurity C)

9. A806231

10. C-23482

11. I06-0937

12. J-005969

13. (3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-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

14. (3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-10-hydroxyimino-4-[(2r,4r,5s,6s)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyc

15. (3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetr

2.3 Create Date
2006-05-04
3 Chemical and Physical Properties
Molecular Weight 748.952 g/mol
Molecular Formula C37H68N2O13
XLogP33
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass748.472 g/mol
Monoisotopic Mass748.472 g/mol
Topological Polar Surface Area209 A^2
Heavy Atom Count52
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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