chempirical

Dapagliflozin

C21H25ClO6CAS 461432-26-8408.88 g/mol

Open in Covalent MOL file
OOOHOHOHHOCl
AlcoholAryl halideEther

Properties

Molecular formula
C21H25ClO6
Molar mass
408.88 g/mol
Exact mass
408.1340 Da
logP
1.84Crippen estimate
Polar surface area
99.4 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
6
Stereocentres
S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
461432-26-8
SMILES
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey
JVHXJTBJCFBINQ-ADAARDCZSA-N
InChI
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

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

Names and synonyms

5 names
  • D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-
  • (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol
  • BMS 512148
  • (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
  • (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Work with Dapagliflozin

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

(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-285 % similar Sotagliflozin1018899-04-173 % similar Empagliflozin864070-44-070 % similar Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-558 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-753 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-551 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-950 % similar Ertugliflozin1210344-57-249 % similar

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

Elsewhere

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