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Canagliflozin Impurity 103

CAT: 1299-RM-C182803-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182803-01Size:10 mg
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CAS Number
2243132-56-9
Synonyms
(2R,3R,4S,5R,6R) -6- (acetoxymethyl) -2- (3- ((5- (4-fluorophenyl) thiophen-2-yl) methyl) -4-methylphenyl) tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
Molecular Formula
C34H35FO11S
Molecular Weight
670.7
Target Alternative Name
Canagliflozin
Product Name Synonym
(2R,3R,4S,5R,6R) -6- (acetoxymethyl) -2- (3- ((5- (4-fluorophenyl) thiophen-2-yl) methyl) -4-methylphenyl) tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate

Chemical Information

(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
CAS Number2243132-56-9
PubChem CID173855050
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
Molecular FormulaC34H35FO11S
Molecular Weight670.7
XLogP4.8
Topological Polar Surface Area169
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count47
Formal Charge0
Complexity1140
SMILES
CC1=C(C=C(C=C1)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C34H35FO11S/c1-18-7-10-26(15-25(18)16-28-13-14-30(47-28)24-8-11-27(35)12-9-24)34(45-23(6)40)33(44-22(5)39)32(43-21(4)38)31(42-20(3)37)29(46-34)17-41-19(2)36/h7-15,29,31-33H,16-17H2,1-6H3/t29-,31-,32+,33-,34+/m1/s1
InChIKey
JDVMSMBEETULAP-WJYBGUOCSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4S,5R,6R)-6-(acetoxymethyl)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
CAS: 2243132-56-9
CID: 173855050
Formula: C34H35FO11S
MW: 670.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.7
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass670.18841126
Monoisotopic Mass670.18841126
Topological Polar Surface Area169 Ų
Heavy Atom Count47
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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