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Clarithromycin (9E)-O-Methyloxime

CAT: 0572-TRC-C559770-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C559770-500MGSize:500 mg
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CAS Number
127182-44-9
Synonyms
6-O-Methylerythromycin A (E)-9-(O-methyloxime); (9E)-6-O-Methylerythromycin 9-(O-methyloxime); Oxacyclotetradecane, erythromycin deriv.; Clarithromycin Imp. G (EP)
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OC)\[C@H](C)[C@@H](O)[C@]1(C)O)OC
Molecular Formula
C39 H72 N2 O13
Molecular Weight
776.99
InChI
InChI=1S/C39H72N2O13/c1-16-27-39(10,46)32(43)22(4)29(40-49-15)20(2)18-38(9,48-14)34(54-36-30(42)26(41(11)12)17-21(3)50-36)23(5)31(24(6)35(45)52-27)53-28-19-37(8,47-13)33(44)25(7)51-28/h20-28,30-34,36,42-44,46H,16-19H2,1-15H3/b40-29+/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
Additionnal Information
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-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Clarithromycin Impurity G
CAS Number127182-44-9
PubChem CID71314812
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-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC39H72N2O13
Molecular Weight777.0
XLogP3.7
Topological Polar Surface Area187
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count54
Formal Charge0
Complexity1240
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC)/[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)OC)C)C)O)(C)O
InChI
InChI=1S/C39H72N2O13/c1-16-27-39(10,46)32(43)22(4)29(40-49-15)20(2)18-38(9,48-14)34(54-36-30(42)26(41(11)12)17-21(3)50-36)23(5)31(24(6)35(45)52-27)53-28-19-37(8,47-13)33(44)25(7)51-28/h20-28,30-34,36,42-44,46H,16-19H2,1-15H3/b40-29+/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
InChIKey
BZXVFUGKJGEBBE-HQQTWTRQSA-N
Chemical Structure
2D Structure
2D structure of Clarithromycin Impurity G
CAS: 127182-44-9
CID: 71314812
Formula: C39H72N2O13
MW: 777.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight777.0
XLogP33.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass776.50344036
Monoisotopic Mass776.50344036
Topological Polar Surface Area187 Ų
Heavy Atom Count54
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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IC166194-01Clarithromycin (9E) -O-Methyloxime
MBS6060654-01Clarithromycin (9E)-O-Methyloxime
444833Clarithromycin (9Z) -O-Methyloxime
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AR-C03036-01Clarithromycin EP Impurity O
444835-01Clarithromycin 2'-O-Acetate
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