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Dapagliflozin Methyl Acetate

CAT: 1596-AR-D01160-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01160-01Size:10 Units
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CAS Number
1632287-34-3
Synonyms
((2R,3S,4R,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,4,5-trihydroxytetrahydro-2H-pyran-2-yl) methyl acetate; MonoAcetyl Dapagliflozin
Molecular Formula
C23H27ClO7
Molecular Weight
450.91
API Name
Dapagliflozin

Chemical Information

Dapagliflozin Methyl Acetate
CAS Number1632287-34-3
PubChem CID86566457
IUPAC Name[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular FormulaC23H27ClO7
Molecular Weight450.9
XLogP2.4
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity568
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)Cl
InChI
InChI=1S/C23H27ClO7/c1-3-29-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)24)23-22(28)21(27)20(26)19(31-23)12-30-13(2)25/h4-9,11,19-23,26-28H,3,10,12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKey
BUEQNLXFYWBZES-ZQGJOIPISA-N
Chemical Structure
2D Structure
2D structure of Dapagliflozin Methyl Acetate
CAS: 1632287-34-3
CID: 86566457
Formula: C23H27ClO7
MW: 450.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.9
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass450.1445309
Monoisotopic Mass450.1445309
Topological Polar Surface Area105 Ų
Heavy Atom Count31
Formal Charge0
Complexity568
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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