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Roxithromycin impurity H

CAT: 0926-IR106454-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-IR106454-01Size:1 mg
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CAS Number
425365-65-7
Synonyms
(9E) -12- Deoxy- 9- [O- [ (2- methoxyethoxy) methyl] oxime] erythromycin
Smiles
CC[C@@H]1[C@@H] ([C@@H] ([C@H] (/C (=N/OCOCCOC) /[C@@H] (C[C@@] ([C@@H] ([C@H] ([C@@H] ([C@H] (C (=O) O1) C) OC2CC (C (C (O2) C) O) (C) OC) C) OC3C (C (CC (O3) C) N (C) C) O) (C) O) C) C) O) C
Molecular Formula
C41H76N2O14
Molecular Weight
821.05 g/mol
Controlled
No

Chemical Information

Roxithromycin EP Impurity H
CAS Number425365-65-7
PubChem CID131637352
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC41H76N2O14
Molecular Weight821.0
XLogP4.3
Topological Polar Surface Area197
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Heavy Atom Count57
Formal Charge0
Complexity1260
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C
InChI
InChI=1S/C41H76N2O14/c1-15-30-24(4)33(44)25(5)32(42-52-21-51-17-16-49-13)22(2)19-40(9,48)37(57-39-34(45)29(43(11)12)18-23(3)53-39)26(6)35(27(7)38(47)55-30)56-31-20-41(10,50-14)36(46)28(8)54-31/h22-31,33-37,39,44-46,48H,15-21H2,1-14H3/b42-32+/t22-,23?,24+,25+,26+,27-,28?,29?,30-,31?,33+,34?,35+,36?,37-,39?,40-,41?/m1/s1
InChIKey
DNEYEZVYKZUYHN-JXUMNVNJSA-N
Chemical Structure
2D Structure
2D structure of Roxithromycin EP Impurity H
CAS: 425365-65-7
CID: 131637352
Formula: C41H76N2O14
MW: 821.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight821.0
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Exact Mass820.52965510
Monoisotopic Mass820.52965510
Topological Polar Surface Area197 Ų
Heavy Atom Count57
Formal Charge0
Complexity1260
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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