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Dapagliflozin C2 Epimer

CAT: 0572-TRC-D185405-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D185405-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2133407-75-5
Synonyms
(2S,3S,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1
Molecular Formula
C21H25ClO6
Molecular Weight
408.87
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dapagliflozin C2 epimer
CAS Number2133407-75-5
PubChem CID57519518
IUPAC Name(2S,3S,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC21H25ClO6
Molecular Weight408.9
XLogP2.3
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity472
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
InChI
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey
JVHXJTBJCFBINQ-MJCUULBUSA-N
Chemical Structure
2D Structure
2D structure of Dapagliflozin C2 epimer
CAS: 2133407-75-5
CID: 57519518
Formula: C21H25ClO6
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass408.1339662
Monoisotopic Mass408.1339662
Topological Polar Surface Area99.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity472
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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