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Ertugliflozin Impurity 1

CAT: 1596-AR-E10336-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10336-01Size:10 Units
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CAS Number
1528636-45-4
Synonyms
(2S,3R,4S) -2-[4-chloro-3-[ (4-ethoxyphenyl) methyl]phenyl]-6- (hydroxymethyl) -2-methoxy-3,4-dihydropyran-3,4-diol
Molecular Formula
C22H25ClO6
Molecular Weight
420.89
API Name
Ertugliflozin

Chemical Information

(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxy-3,4-dihydropyran-3,4-diol
CAS Number1528636-45-4
PubChem CID165429067
IUPAC Name(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxy-3,4-dihydropyran-3,4-diol
Molecular FormulaC22H25ClO6
Molecular Weight420.9
XLogP2.4
Topological Polar Surface Area88.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity549
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H](C=C(O3)CO)O)O)OC)Cl
InChI
InChI=1S/C22H25ClO6/c1-3-28-17-7-4-14(5-8-17)10-15-11-16(6-9-19(15)23)22(27-2)21(26)20(25)12-18(13-24)29-22/h4-9,11-12,20-21,24-26H,3,10,13H2,1-2H3/t20-,21+,22-/m0/s1
InChIKey
KDFRSUSFBDLIIP-BDTNDASRSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxy-3,4-dihydropyran-3,4-diol
CAS: 1528636-45-4
CID: 165429067
Formula: C22H25ClO6
MW: 420.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.9
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass420.1339662
Monoisotopic Mass420.1339662
Topological Polar Surface Area88.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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