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Canagliflozin Impurity 57

CAT: 1299-RM-C182557-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182557-01Size:10 mg
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CAS Number
1951467-28-9
Synonyms
(5- (4-fluorophenyl) thiophen-2-yl) (2-methyl-5- ((2S,3R,4R,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) phenyl) methanone
Molecular Formula
C24H23FO6S
Molecular Weight
458.5
Target Alternative Name
Canagliflozin
Product Name Synonym
(5- (4-fluorophenyl) thiophen-2-yl) (2-methyl-5- ((2S,3R,4R,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) phenyl) methanone

Chemical Information

(5-(4-Fluorophenyl)thiophen-2-yl)(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)methanone
CAS Number1951467-28-9
PubChem CID121428348
IUPAC Name[5-(4-fluorophenyl)thiophen-2-yl]-[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
Molecular FormulaC24H23FO6S
Molecular Weight458.5
XLogP2.9
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity644
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H23FO6S/c1-12-2-3-14(24-23(30)22(29)21(28)17(11-26)31-24)10-16(12)20(27)19-9-8-18(32-19)13-4-6-15(25)7-5-13/h2-10,17,21-24,26,28-30H,11H2,1H3/t17-,21-,22+,23-,24+/m1/s1
InChIKey
JPRISCAIYPILNY-JCTDHXFVSA-N
Chemical Structure
2D Structure
2D structure of (5-(4-Fluorophenyl)thiophen-2-yl)(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)methanone
CAS: 1951467-28-9
CID: 121428348
Formula: C24H23FO6S
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass458.11993778
Monoisotopic Mass458.11993778
Topological Polar Surface Area135 Ų
Heavy Atom Count32
Formal Charge0
Complexity644
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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