Empagliflozin MonoAcetyl Impurity

Catalog:	BB066231
Product Name:	Empagliflozin MonoAcetyl Impurity
Synonyms:	Empagliflozin MonoAcetyl Impurity; ((2S,3S,4R,5R,6S)-6-(4-chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl acetate

Technical Data

IUPAC Name:	[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular Weight:	492.16
Molecular Formula:	C25H29ClO8
Canonical SMILES:	CC(=O)OCC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC4CCOC4)O)O)O
InChI:	InChI=1S/C25H29ClO8/c1-14(27)32-13-21-22(28)23(29)24(30)25(34-21)16-4-7-20(26)17(11-16)10-15-2-5-18(6-3-15)33-19-8-9-31-12-19/h2-7,11,19,21-25,28-30H,8-10,12-13H2,1H3/t19-,21+,22-,23+,24-,25+/m1/s1
InChI Key:	KGCZRQDTNDGABN-MKTRHSHTSA-N

Complexity:	657
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	6
Defined Bond Stereocenter Count:	0
Exact Mass:	492.1550956
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	492.1550956
Rotatable Bond Count:	8
Topological Polar Surface Area:	115Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1