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127182-44-9 molecular structure
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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

ChemBase ID: 164596
Molecular Formular: C39H72N2O13
Molecular Mass: 776.99458
Monoisotopic Mass: 776.50344037
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

Cite this record

CBID:164596 http://www.chembase.cn/molecule-164596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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-1-oxacyclotetradecan-2-one
IUPAC Traditional 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-1-oxacyclotetradecan-2-one
Synonyms
6-O-Methylerythromycin (9E)-9-(O-Methyloxime)
Clarithromycin Impurity G
Clarithromycin (9E)-O-Methyloxime
CAS Number
127182-44-9
PubChem SID
162258731
PubChem CID
71314812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C559770 external link Add to cart
PubChem 71314812 external link
Data Source Data ID Price
TRC
C559770 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.466088  H Acceptors 14 
H Donor LogD (pH = 5.5) 0.38765767 
LogD (pH = 7.4) 1.9432157  Log P 3.6269557 
Molar Refractivity 199.0923 cm3 Polarizability 80.85029 Å3
Polar Surface Area 187.43 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C559770 external link
Clarithromycin (9E)-O-Methyloxime is an impurity of Clarithromycin (C559750), a macrolide antibiotic. Clarithromycin impurity G.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle 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

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INTERNET

INTERNET

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