chempirical

(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate

C24H35ClO9CAS 960404-48-2502.99 g/mol

Open in Covalent MOL file
OOOHOHOHHOClHOOHH2O
AlcoholAryl halideEther

Properties

Molecular formula
C24H35ClO9
Molar mass
502.99 g/mol
Exact mass
502.1970 Da
logP
0.38Crippen estimate
Polar surface area
171.3 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
7
Stereocentres
S, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
960404-48-2
SMILES
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O
InChIKey
GOADIQFWSVMMRJ-UPGAGZFNSA-N
InChI
InChI=1S/C21H25ClO6.C3H8O2.H2O/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;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1

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Names and synonyms

7 names
  • D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-, compd. with (2S)-1,2-propanediol, hydrate (1:1:1)
  • D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-, compd. with (2S)-1,2-propanediol (1:1), monohydrate
  • Dapagliflozin (S)-propylene glycol hydrate
  • Edistride
  • Farxiga
  • Dapagliflozin propanediol monohydrate
  • Forxiga

Work with (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate

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

Dapagliflozin461432-26-885 % similar Empagliflozin864070-44-061 % similar Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-551 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-747 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-544 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-943 % similar Ertugliflozin1210344-57-243 % similar Ipragliflozin761423-87-438 % similar

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

Elsewhere

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