chempirical

Empagliflozin

C23H27ClO7CAS 864070-44-0450.91 g/mol

Open in Covalent MOL file
HOOClOOOHOHHO
AlcoholAryl halideEther

Properties

Molecular formula
C23H27ClO7
Molar mass
450.91 g/mol
Exact mass
450.1445 Da
logP
1.61Crippen estimate
Polar surface area
108.6 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
6
Stereocentres
R, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
864070-44-0
SMILES
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
OBWASQILIWPZMG-QZMOQZSNSA-N
InChI
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-, (1S)-
  • (1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-D-glucitol
  • BI 10773
  • Jardiance

Work with Empagliflozin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dapagliflozin461432-26-870 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-261 % similar (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran915095-94-256 % similar Sotagliflozin1018899-04-151 % similar Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-541 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-739 % similar Gastrodin62499-27-838 % similar Ipragliflozin761423-87-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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