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Empagliflozin Impurity 120

CAT: 1299-RM-E131720-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E131720-01Size:10 mg
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CAS Number
915095-98-6
Synonyms
(2R,3R,4R,5S,6S) -2- (acetoxymethyl) -6- (4-chloro-3- (4- (((R) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) tetrahydro-2H-pyran-3,4,5-triyl triacetate
Molecular Formula
C31H35ClO11
Molecular Weight
619.06
Target Alternative Name
Empagliflozin
Product Name Synonym
(2R,3R,4R,5S,6S) -2- (acetoxymethyl) -6- (4-chloro-3- (4- (((R) -tetrahydrofuran-3-yl) oxy) benzyl) phenyl) tetrahydro-2H-pyran-3,4,5-triyl triacetate

Chemical Information

Peracetyl (R)-Empagliflozin
CAS Number915095-98-6
PubChem CID11954481
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate
Molecular FormulaC31H35ClO11
Molecular Weight619.1
XLogP3.8
Topological Polar Surface Area133
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count43
Formal Charge0
Complexity967
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@@H]4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H35ClO11/c1-17(33)38-16-27-29(39-18(2)34)31(41-20(4)36)30(40-19(3)35)28(43-27)22-7-10-26(32)23(14-22)13-21-5-8-24(9-6-21)42-25-11-12-37-15-25/h5-10,14,25,27-31H,11-13,15-16H2,1-4H3/t25-,27-,28+,29-,30+,31+/m1/s1
InChIKey
IVTYEGRDCQLUJE-HIWCRPLRSA-N
Chemical Structure
2D Structure
2D structure of Peracetyl (R)-Empagliflozin
CAS: 915095-98-6
CID: 11954481
Formula: C31H35ClO11
MW: 619.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.1
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass618.1867896
Monoisotopic Mass618.1867896
Topological Polar Surface Area133 Ų
Heavy Atom Count43
Formal Charge0
Complexity967
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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