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(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-1-oxacyclotetradecan-2-one
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ChemBase ID:
164596
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Molecular Formular:
C39H72N2O13
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Molecular Mass:
776.99458
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Monoisotopic Mass:
776.50344037
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SMILES and InChIs
SMILES:
[C@@]1([C@@H](CC)OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H](/C(=N\OC)/[C@@H]([C@H]1O)C)C)(C)OC)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)N(C)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)(O)C
Canonical SMILES:
CO/N=C/1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C
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
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Cite this record
CBID:164596 http://www.chembase.cn/molecule-164596.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(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-1-oxacyclotetradecan-2-one
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IUPAC Traditional name
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(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-1-oxacyclotetradecan-2-one
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Synonyms
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6-O-Methylerythromycin (9E)-9-(O-Methyloxime)
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Clarithromycin Impurity G
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Clarithromycin (9E)-O-Methyloxime
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.466088
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H Acceptors
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14
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H Donor
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4
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LogD (pH = 5.5)
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0.38765767
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LogD (pH = 7.4)
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1.9432157
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Log P
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3.6269557
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Molar Refractivity
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199.0923 cm3
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Polarizability
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80.85029 Å3
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Polar Surface Area
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187.43 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
C559770
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Clarithromycin (9E)-O-Methyloxime is an impurity of Clarithromycin (C559750), a macrolide antibiotic. Clarithromycin impurity G. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Morgan, D., et al.: J. Pharm. Biomed. Anal., 9, 261 (1991)
- • Ishii, K., et al.: Chem. Pharm. Bull., 43, 1943 (1991)
- • Langtry, H., et al.: Drugs, 53, 973 (1991)
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PATENTS
PATENTS
PubChem Patent
Google Patent