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Roxithromycin Impurity 10

CAT: 1596-AR-R11641-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAS Number
134834-10-9
Molecular Formula
C39H72N2O14
Molecular Weight
793.01
API Name
Roxithromycin

Chemical Information

Roxithromycin Impurity 26
CAS Number134834-10-9
PubChem CID176478137
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC39H72N2O14
Molecular Weight793.0
XLogP3.2
Topological Polar Surface Area208
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count55
Formal Charge0
Complexity1260
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@]([C@H](C(O2)C)O)(C)OC)C)O[C@H]3C([C@@H](CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C39H72N2O14/c1-15-27-39(10,47)32(43)22(4)29(40-50-19-48-13)20(2)17-37(8,46)34(55-36-30(42)26(41(11)12)16-21(3)51-36)23(5)31(24(6)35(45)53-27)54-28-18-38(9,49-14)33(44)25(7)52-28/h20-28,30-34,36,42-44,46-47H,15-19H2,1-14H3/b40-29+/t20-,21?,22+,23+,24-,25?,26-,27-,28+,30?,31+,32-,33+,34-,36+,37-,38+,39-/m1/s1
InChIKey
HGNGBUXKEIJWKW-OBNLHBSOSA-N
Chemical Structure
2D Structure
2D structure of Roxithromycin Impurity 26
CAS: 134834-10-9
CID: 176478137
Formula: C39H72N2O14
MW: 793.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight793.0
XLogP33.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass792.49835497
Monoisotopic Mass792.49835497
Topological Polar Surface Area208 Ų
Heavy Atom Count55
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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