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Dapagliflozin Impurity 126

CAT: 1299-RM-D160826-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D160826-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1079083-63-8
Synonyms
(2R,3R,4R,5S,6S) -2- (acetoxymethyl) -6- (4-chloro-3- (4-hydroxybenzyl) phenyl) tetrahydro-2H-pyran-3,4,5-triyl triacetate
Molecular Formula
C27H29ClO10
Molecular Weight
548.97
Target Alternative Name
Dapagliflozin
Product Name Synonym
(2R,3R,4R,5S,6S) -2- (acetoxymethyl) -6- (4-chloro-3- (4-hydroxybenzyl) phenyl) tetrahydro-2H-pyran-3,4,5-triyl triacetate

Chemical Information

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CAS Number1079083-63-8
PubChem CID67115824
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
Molecular FormulaC27H29ClO10
Molecular Weight549.0
XLogP3.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity842
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H29ClO10/c1-14(29)34-13-23-25(35-15(2)30)27(37-17(4)32)26(36-16(3)31)24(38-23)19-7-10-22(28)20(12-19)11-18-5-8-21(33)9-6-18/h5-10,12,23-27,33H,11,13H2,1-4H3/t23-,24+,25-,26+,27+/m1/s1
InChIKey
IPPDHWALLUPDNH-MMKSVXGCSA-N
Chemical Structure
2D Structure
2D structure of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CAS: 1079083-63-8
CID: 67115824
Formula: C27H29ClO10
MW: 549.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.0
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass548.1449248
Monoisotopic Mass548.1449248
Topological Polar Surface Area135 Ų
Heavy Atom Count38
Formal Charge0
Complexity842
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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