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 |
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: | 115Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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