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Azithromycin impurity J

CAT: 0926-IA63634-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IA63634-01Size:5 mg
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CAS Number
117693-41-1
Synonyms
Desosaminylazithromycin
MDL Number
MFCD22572720
Smiles
CC[C@@H]1[C@@] ([C@@H] ([C@H] (N (C[C@@H] (C[C@@] ([C@@H] ([C@H] ([C@@H] ([C@H] (C (=O) O1) C) O) C) O[C@H]2[C@@H] ([C@H] (C[C@H] (O2) C) N (C) C) O) (C) O) C) C) C) O) (C) O
Molecular Formula
C30H58N2O9
Molecular Weight
590.79 g/mol
Controlled
No

Chemical Information

Desosaminylazithromycin
CAS Number117693-41-1
PubChem CID9851445
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Molecular FormulaC30H58N2O9
Molecular Weight590.8
XLogP3.4
Topological Polar Surface Area152
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count41
Formal Charge0
Complexity849
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-,25-,26-,28+,29-,30-/m1/s1
InChIKey
PXDYILJJHOVNLO-NZMWSZMZSA-N
Chemical Structure
2D Structure
2D structure of Desosaminylazithromycin
CAS: 117693-41-1
CID: 9851445
Formula: C30H58N2O9
MW: 590.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.8
XLogP33.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass590.41423143
Monoisotopic Mass590.41423143
Topological Polar Surface Area152 Ų
Heavy Atom Count41
Formal Charge0
Complexity849
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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