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Azithromycin Impurity 37

CAT: 1299-RM-A165137-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A165137-02Size:25 mg
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CAS Number
194809-66-0
Synonyms
(3aS,4R,7R,8S,9S,10R,11R,13R,16R,16aR) -10- (((2S,3R,4S,6R) -4- (dimethylamino) -3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-ethyl-2,11-dihydroxy-8- (((2R,4R,5S,6S) -5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl) oxy) -3a,7,9,11,13,16-hexamethyldodecahydro-[1,3,2]dioxaborolo[4,5-c][1]oxa[6]azacyclopentadecin-6 (4H) -one
Molecular Formula
C37H69BN2O13
Molecular Weight
760.77
Target Alternative Name
Azithromycin
Product Name Synonym
(3aS,4R,7R,8S,9S,10R,11R,13R,16R,16aR) -10- (((2S,3R,4S,6R) -4- (dimethylamino) -3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-ethyl-2,11-dihydroxy-8- (((2R,4R,5S,6S) -5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl) oxy) -3a,7,9,11,13,16-hexamethyldodecahydro-[1,3,2]dioxaborolo[4,5-c][1]oxa[6]azacyclopentadecin-6 (4H) -one

Chemical Information

Azaerythromycin A 11,12-Hydrogen Borate
CAS Number194809-66-0
PubChem CID102093998
IUPAC Name(1S,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9,17-dihydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,14-hexamethyl-3,16,18-trioxa-13-aza-17-borabicyclo[13.3.0]octadecan-4-one
Molecular FormulaC37H69BN2O13
Molecular Weight760.8
Topological Polar Surface Area187
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count53
Formal Charge0
Complexity1210
SMILES
B1(O[C@@H]2[C@H](NC[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@]2(O1)C)CC)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O
InChI
InChI=1S/C37H69BN2O13/c1-14-26-37(10)32(52-38(45)53-37)23(6)39-18-19(2)16-35(8,44)31(51-34-28(41)25(40(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)30(42)24(7)48-27/h19-32,34,39,41-42,44-45H,14-18H2,1-13H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1
InChIKey
HYRDEOCVKKVHJZ-XPPNNYQRSA-N
Chemical Structure
2D Structure
2D structure of Azaerythromycin A 11,12-Hydrogen Borate
CAS: 194809-66-0
CID: 102093998
Formula: C37H69BN2O13
MW: 760.8
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight760.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass760.4892704
Monoisotopic Mass760.4892704
Topological Polar Surface Area187 Ų
Heavy Atom Count53
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes