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Ertugliflozin Impurity 13

CAT: 1299-RM-E900013-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E900013-01Size:10 mg
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CAS Number
1298086-34-6
Synonyms
(1S,2S,3S,4R,5S) -5- (4-chloro-3- ((S) - (4-ethoxyphenyl) (hydroxy) methyl) phenyl) -1- (hydroxymethyl) -6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular Formula
C22H25ClO8
Molecular Weight
452.88
Target Alternative Name
Ertugliflozin
Product Name Synonym
(1S,2S,3S,4R,5S) -5- (4-chloro-3- ((S) - (4-ethoxyphenyl) (hydroxy) methyl) phenyl) -1- (hydroxymethyl) -6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

Chemical Information

1,6-Anhydro-1-C-(4-chloro-3-((S)-(4-ethoxyphenyl)hydroxymethyl)phenyl)-5-C-(hydroxymethyl)-beta-L-idopyranose
CAS Number1298086-34-6
PubChem CID67153944
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(S)-(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular FormulaC22H25ClO8
Molecular Weight452.9
XLogP0.6
Topological Polar Surface Area129
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity616
SMILES
CCOC1=CC=C(C=C1)[C@@H](C2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl)O
InChI
InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKey
XLJINMDXOSTAIJ-BPIQYHPVSA-N
Chemical Structure
2D Structure
2D structure of 1,6-Anhydro-1-C-(4-chloro-3-((S)-(4-ethoxyphenyl)hydroxymethyl)phenyl)-5-C-(hydroxymethyl)-beta-L-idopyranose
CAS: 1298086-34-6
CID: 67153944
Formula: C22H25ClO8
MW: 452.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.9
XLogP30.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass452.1237954
Monoisotopic Mass452.1237954
Topological Polar Surface Area129 Ų
Heavy Atom Count31
Formal Charge0
Complexity616
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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