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425365-66-8 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-[(2-methoxyethoxy)methoxy]-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

ChemBase ID: 172947
Molecular Formular: C45H84N2O17
Molecular Mass: 925.15166
Monoisotopic Mass: 924.57699924
SMILES and InChIs

SMILES:
[C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](/C(=N\OCOCCOC)/[C@@H]([C@H]1O)C)C)(O)C)O[C@H]1[C@@H]([C@@H](C[C@H](O1)C)N(C)C)OCOCCOC)C)O[C@@H]1O[C@@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(O)C
Canonical SMILES:
COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H]([C@H]2OCOCCOC)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/C45H84N2O17/c1-16-33-45(10,52)38(48)28(4)35(46-59-25-57-20-18-54-14)26(2)22-43(8,51)40(64-42-37(58-24-56-19-17-53-13)32(47(11)12)21-27(3)60-42)29(5)36(30(6)41(50)62-33)63-34-23-44(9,55-15)39(49)31(7)61-34/h26-34,36-40,42,48-49,51-52H,16-25H2,1-15H3/b46-35+/t26-,27-,28+,29+,30-,31+,32+,33-,34+,36+,37-,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKey:
KYAPHMSJPGQOSY-OTHJGQCISA-N

Cite this record

CBID:172947 http://www.chembase.cn/molecule-172947.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-[(2-methoxyethoxy)methoxy]-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-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-[(2-methoxyethoxy)methoxy]-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one
Synonyms
(9E)-2'-O-[(2-Methoxyethoxy)methyl] Erythromycin 9-[O-[(2-Methoxyethoxy)methyl]oxime]
2'-O-[(2-Methoxyethoxy)methyl] Roxithromycin
CAS Number
425365-66-8
PubChem SID
164228857
PubChem CID
71750076

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262515 external link Add to cart
PubChem 71750076 external link
Data Source Data ID Price
TRC
M262515 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.688881  H Acceptors 18 
H Donor LogD (pH = 5.5) 0.4450666 
LogD (pH = 7.4) 2.0262074  Log P 3.6592557 
Molar Refractivity 232.8853 cm3 Polarizability 94.75617 Å3
Polar Surface Area 224.35 Å2 Rotatable Bonds 19 
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 - M262515 external link
Roxithromycin (R700850) structurally related substance in bulk samples. Roxithromycin impurity.

REFERENCES

REFERENCES

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  • • Gasc, J., et al.: J. Antibiot., 44, 313 (1991, Chepkwony, H., et al.: J. Chromatogr., 914, 53 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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