CAS 13127-18-9

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Also known as: Erythromycin oxime, Erythromycin a oxime, 13127-18-9, Roxithromycin impurity c, 111321-02-9, Erythromycin impurity j

Molecular Formula

C₃₇H₆₈N₂O₁₃

Molecular Weight

748.9 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 MeSH Synonyms

1. Erythromycin Oxime

2.2.2 Depositor-Supplied Synonyms

1. Erythromycin Oxime

2. Erythromycin A Oxime

3. 13127-18-9

4. Roxithromycin Impurity C

5. 111321-02-9

6. Erythromycin Impurity J

7. Schembl13615734

8. Zinc94303288

9. (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

10. J-005969

2.3 Create Date

2006-05-04

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₆₈N₂O₁₃
Molecular Weight	748.9 g/mol
XLogP3	3
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	748.47214023 g/mol
Monoisotopic Mass	748.47214023 g/mol
Topological Polar Surface Area	209 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1