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Ertugliflozin Impurity 31

CAT: 1299-RM-L140796-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L140796-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1528636-22-7
Synonyms
(2S,3S,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-carbaldehyde
Molecular Formula
C22H25ClO7
Molecular Weight
436.89
Target Alternative Name
Ertugliflozin
Product Name Synonym
(2S,3S,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-carbaldehyde

Chemical Information

(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-6-methoxyoxane-2-carbaldehyde
CAS Number1528636-22-7
PubChem CID165429066
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-6-methoxyoxane-2-carbaldehyde
Molecular FormulaC22H25ClO7
Molecular Weight436.9
XLogP2.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity556
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)C=O)O)O)O)OC)Cl
InChI
InChI=1S/C22H25ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11-12,18-21,25-27H,3,10H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
InChIKey
LPWQBYWTTRZKNN-BDHVOXNPSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-6-methoxyoxane-2-carbaldehyde
CAS: 1528636-22-7
CID: 165429066
Formula: C22H25ClO7
MW: 436.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.9
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass436.1288808
Monoisotopic Mass436.1288808
Topological Polar Surface Area105 Ų
Heavy Atom Count30
Formal Charge0
Complexity556
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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