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Canagliflozin Impurity 16

CAT: 1299-RM-C182542-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182542-01Size:10 mg
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CAS Number
2146135-87-5
Synonyms
((2R,3S,4R,5R,6S) -6- (3- ((5- (4-fluorophenyl) thiophen-2-yl) methyl) -4-methylphenyl) -3,4,5-trihydroxytetrahydro-2H-pyran-2-yl) methyl acetate
Molecular Formula
C26H27FO6S
Molecular Weight
486.55
Target Alternative Name
Canagliflozin
Product Name Synonym
((2R,3S,4R,5R,6S) -6- (3- ((5- (4-fluorophenyl) thiophen-2-yl) methyl) -4-methylphenyl) -3,4,5-trihydroxytetrahydro-2H-pyran-2-yl) methyl acetate

Chemical Information

Canagliflozin monoacetyl impurity
CAS Number2146135-87-5
PubChem CID138958263
IUPAC Name[(2R,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular FormulaC26H27FO6S
Molecular Weight486.6
XLogP3.2
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity674
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C26H27FO6S/c1-14-3-4-17(26-25(31)24(30)23(29)21(33-26)13-32-15(2)28)11-18(14)12-20-9-10-22(34-20)16-5-7-19(27)8-6-16/h3-11,21,23-26,29-31H,12-13H2,1-2H3/t21-,23-,24+,25-,26+/m1/s1
InChIKey
RXTZJMBUUNMILB-ZGLCYIBRSA-N
Chemical Structure
2D Structure
2D structure of Canagliflozin monoacetyl impurity
CAS: 2146135-87-5
CID: 138958263
Formula: C26H27FO6S
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass486.15123791
Monoisotopic Mass486.15123791
Topological Polar Surface Area124 Ų
Heavy Atom Count34
Formal Charge0
Complexity674
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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