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Ertugliflozin Impurity 29

CAT: 1299-RM-E900029-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E900029-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1204220-63-2
Synonyms
(2S,3R,4S,5S,6R) -2- (4-chloro-3- (4-hydroxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C20H23ClO7
Molecular Weight
410.85
Target Alternative Name
Ertugliflozin
Product Name Synonym
(2S,3R,4S,5S,6R) -2- (4-chloro-3- (4-hydroxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol

Chemical Information

(2s,3r,4s,5s,6r)-2-(4-Chloro-3-(4-hydroxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol
CAS Number1204220-63-2
PubChem CID59235328
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
Molecular FormulaC20H23ClO7
Molecular Weight410.8
XLogP1.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity501
SMILES
CO[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O
InChI
InChI=1S/C20H23ClO7/c1-27-20(19(26)18(25)17(24)16(10-22)28-20)13-4-7-15(21)12(9-13)8-11-2-5-14(23)6-3-11/h2-7,9,16-19,22-26H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKey
LKIQSYKNOCUQSG-OBKDMQGPSA-N
Chemical Structure
2D Structure
2D structure of (2s,3r,4s,5s,6r)-2-(4-Chloro-3-(4-hydroxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol
CAS: 1204220-63-2
CID: 59235328
Formula: C20H23ClO7
MW: 410.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.8
XLogP31.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass410.1132308
Monoisotopic Mass410.1132308
Topological Polar Surface Area120 Ų
Heavy Atom Count28
Formal Charge0
Complexity501
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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