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Roxithromycin EP Impurity J

CAT: 1596-AR-R10038-02Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10038-02Size:50 Units
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CAS Number
134834-12-1
Synonyms
Erythromycin 9- (E) -[O-[ (2-Chloroethoxy) methyl]oxime]
Molecular Formula
C40H73ClN2O14
Molecular Weight
841.47
API Name
Roxithromycin

Chemical Information

2-Chloroethoxy Roxithromycin
CAS Number134834-12-1
PubChem CID172934876
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-(2-chloroethoxymethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-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-oxacyclotetradecan-2-one
Molecular FormulaC40H73ClN2O14
Molecular Weight841.5
XLogP3.8
Topological Polar Surface Area208
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count57
Formal Charge0
Complexity1300
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCCl)/[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)O)C)C)O)(C)O
InChI
InChI=1S/C40H73ClN2O14/c1-14-28-40(10,49)33(45)23(4)30(42-52-20-51-16-15-41)21(2)18-38(8,48)35(57-37-31(44)27(43(11)12)17-22(3)53-37)24(5)32(25(6)36(47)55-28)56-29-19-39(9,50-13)34(46)26(7)54-29/h21-29,31-35,37,44-46,48-49H,14-20H2,1-13H3/b42-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1
InChIKey
XTXYIYHKHVFAAD-ZRYUHPERSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloroethoxy Roxithromycin
CAS: 134834-12-1
CID: 172934876
Formula: C40H73ClN2O14
MW: 841.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight841.5
XLogP33.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass840.4750327
Monoisotopic Mass840.4750327
Topological Polar Surface Area208 Ų
Heavy Atom Count57
Formal Charge0
Complexity1300
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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