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Roxithromycin Impurity 6

CAT: 1596-AR-R11788-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
1460313-65-8
Synonyms
Roxithromycin Impurity S
Molecular Formula
C41H76N2O16
Molecular Weight
853.06
API Name
Roxithromycin

Chemical Information

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-5,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one
CAS Number1460313-65-8
PubChem CID175673921
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-5,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one
Molecular FormulaC41H76N2O16
Molecular Weight853.0
XLogP2.4
Topological Polar Surface Area237
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count14
Heavy Atom Count59
Formal Charge0
Complexity1330
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)CO)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C41H76N2O16/c1-14-29-41(9,50)34(46)24(4)31(42-54-21-53-16-15-51-12)22(2)18-39(7,49)36(59-38-32(45)28(43(10)11)17-23(3)55-38)25(5)33(27(20-44)37(48)57-29)58-30-19-40(8,52-13)35(47)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3/b42-31+/t22-,23?,24+,25+,26?,27-,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1
InChIKey
YREHPWAOARKBSA-KFEPOQGESA-N
Chemical Structure
2D Structure
2D structure of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-5,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one
CAS: 1460313-65-8
CID: 175673921
Formula: C41H76N2O16
MW: 853.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.0
XLogP32.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count14
Exact Mass852.51948434
Monoisotopic Mass852.51948434
Topological Polar Surface Area237 Ų
Heavy Atom Count59
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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