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(9Z) -Roxithromycin

CAT: 0926-IR106421-05Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-IR106421-05Size:500 mg
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CAS Number
134931-00-3
Synonyms
(9Z) -9-[O-[ (2-Methoxyethoxy) methyl]oxime] erythromycin; Roxithromycin impurity D
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) O) (C) O) C) C) O) (C) O
Molecular Formula
C41H76N2O15
Molecular Weight
837.05 g/mol
Controlled
No

Chemical Information

Roxithromycin, (Z)-

(Z)-roxithromycin is a minor geometrical isomer of roxithromycin.

CAS Number134931-00-3
PubChem CID5480431
IUPAC Name(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-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 FormulaC41H76N2O15
Molecular Weight837.0
XLogP3.1
Topological Polar Surface Area217
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Heavy Atom Count58
Formal Charge0
Complexity1310
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)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
InChIKey
RXZBMPWDPOLZGW-HEWSMUCTSA-N
Chemical Structure
2D Structure
2D structure of Roxithromycin, (Z)-
CAS: 134931-00-3
CID: 5480431
Formula: C41H76N2O15
MW: 837.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight837.0
XLogP33.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Exact Mass836.52456972
Monoisotopic Mass836.52456972
Topological Polar Surface Area217 Ų
Heavy Atom Count58
Formal Charge0
Complexity1310
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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