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Roxithromycin Impurity 21

CAT: 1299-RM-R242021-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R242021-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51830-04-7
Synonyms
(3R,4S,5S,6R,7R,9R,11S,12R,13R,14R, Z) -6- (((2S,3R,4S,6R) -4- (dimethylamino) -3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -14-ethyl-7,12-dihydroxy-4- (((2R,4R,5S,6S) -5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl) oxy) -10- (hydroxyimino) -3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one
Molecular Formula
C37H68N2O12
Molecular Weight
732.95
Target Alternative Name
Roxithromycin
Product Name Synonym
(3R,4S,5S,6R,7R,9R,11S,12R,13R,14R, Z) -6- (((2S,3R,4S,6R) -4- (dimethylamino) -3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -14-ethyl-7,12-dihydroxy-4- (((2R,4R,5S,6S) -5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl) oxy) -10- (hydroxyimino) -3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one

Chemical Information

Roxithromycin Impurity 21
CAS Number51830-04-7
PubChem CID14012392
IUPAC Name(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-10-hydroxyimino-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 FormulaC37H68N2O12
Molecular Weight732.9
XLogP4.2
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count51
Formal Charge0
Complexity1160
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](/C(=N\O)/[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
InChI
InChI=1S/C37H68N2O12/c1-14-26-20(4)29(40)21(5)28(38-45)18(2)16-36(9,44)33(51-35-30(41)25(39(11)12)15-19(3)47-35)22(6)31(23(7)34(43)49-26)50-27-17-37(10,46-13)32(42)24(8)48-27/h18-27,29-33,35,40-42,44-45H,14-17H2,1-13H3/b38-28-/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1
InChIKey
QYBHRDHXPFVHKB-QHGQLEQESA-N
Chemical Structure
2D Structure
2D structure of Roxithromycin Impurity 21
CAS: 51830-04-7
CID: 14012392
Formula: C37H68N2O12
MW: 732.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight732.9
XLogP34.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass732.47722561
Monoisotopic Mass732.47722561
Topological Polar Surface Area189 Ų
Heavy Atom Count51
Formal Charge0
Complexity1160
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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