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Roxithromycin impurity I

CAT: 0926-IR106455-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-IR106455-01Size:1 mg
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CAS Number
425365-66-8
Synonyms
2'-O-[ (2-Methoxyethoxy) methyl] roxithromycin;9-[O-[ (2-Methoxyethoxy) methyl]oxime]-2'-O-[ (2-methoxyethoxy) methyl]- (9E) -Erythromycin
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) 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) OCOCCOC) (C) O) C) C) O) (C) O
Molecular Formula
C45H84N2O17
Molecular Weight
925.15 g/mol
Controlled
No

Chemical Information

2'-O-[(2-Methoxyethoxy)methyl] Roxithromycin
CAS Number425365-66-8
PubChem CID71750076
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(2-methoxyethoxymethoxy)-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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Molecular FormulaC45H84N2O17
Molecular Weight925.2
XLogP3.4
Topological Polar Surface Area224
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Heavy Atom Count64
Formal Charge0
Complexity1410
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)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)OCOCCOC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C45H84N2O17/c1-16-33-45(10,52)38(48)28(4)35(46-59-25-57-20-18-54-14)26(2)22-43(8,51)40(64-42-37(58-24-56-19-17-53-13)32(47(11)12)21-27(3)60-42)29(5)36(30(6)41(50)62-33)63-34-23-44(9,55-15)39(49)31(7)61-34/h26-34,36-40,42,48-49,51-52H,16-25H2,1-15H3/b46-35+/t26-,27-,28+,29+,30-,31+,32+,33-,34+,36+,37-,38-,39+,40-,42+,43-,44-,45-/m1/s1
InChIKey
KYAPHMSJPGQOSY-OTHJGQCISA-N
Chemical Structure
2D Structure
2D structure of 2'-O-[(2-Methoxyethoxy)methyl] Roxithromycin
CAS: 425365-66-8
CID: 71750076
Formula: C45H84N2O17
MW: 925.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight925.2
XLogP33.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Exact Mass924.57699922
Monoisotopic Mass924.57699922
Topological Polar Surface Area224 Ų
Heavy Atom Count64
Formal Charge0
Complexity1410
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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