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151750-47-9 molecular structure
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(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-N-[(2-methoxyethoxy)methyl]-N,N,6-trimethyloxan-4-aminium chloride

ChemBase ID: 172950
Molecular Formular: C41H77ClN2O15
Molecular Mass: 873.50748
Monoisotopic Mass: 872.50124745
SMILES and InChIs

SMILES:
[C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](/C(=N\O)/[C@@H]([C@H]1O)C)C)(O)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)[N+](COCCOC)(C)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(O)C.[Cl-]
Canonical SMILES:
COCCOC[N+]([C@@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](/C(=N/O)/[C@@H](C[C@@]1(C)O)C)C)O)(C)O)(C)C.[Cl-]
InChI:
InChI=1S/C41H76N2O15.ClH/c1-15-29-41(10,49)34(45)24(4)31(42-50)22(2)19-39(8,48)36(58-38-32(44)28(18-23(3)54-38)43(11,12)21-53-17-16-51-13)25(5)33(26(6)37(47)56-29)57-30-20-40(9,52-14)35(46)27(7)55-30;/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3;1H/b42-31+;/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-;/m1./s1
InChIKey:
WHNDJBONCZFLKV-KLQXFCKDSA-N

Cite this record

CBID:172950 http://www.chembase.cn/molecule-172950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-N-[(2-methoxyethoxy)methyl]-N,N,6-trimethyloxan-4-aminium chloride
IUPAC Traditional name
(2S,3R,4S,6R)-2-{[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradecan-6-yl]oxy}-3-hydroxy-N-[(2-methoxyethoxy)methyl]-N,N,6-trimethyloxan-4-aminium chloride
Synonyms
3'-De(dimethylamino)-3'-[[(2-methoxyethoxy)methyl]dimethylammonio]erythromycin 9-Oxime Chloride
3'-[[(2-Methoxyethoxy)methyl Erythromycin A Oxime Chloride
CAS Number
151750-47-9
PubChem SID
164228860
PubChem CID
71750077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262540 external link Add to cart
PubChem 71750077 external link
Data Source Data ID Price
TRC
M262540 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.726688  H Acceptors 15 
H Donor LogD (pH = 5.5) -1.5376656 
LogD (pH = 7.4) -1.3687791  Log P -1.540318 
Molar Refractivity 222.6689 cm3 Polarizability 85.851425 Å3
Polar Surface Area 224.65 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-white Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M262540 external link
Erythromycin A Oxime (E650010) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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