chempirical

Peracetyl empagliflozin

C31H35ClO11CAS 915095-99-7619.06 g/mol

Open in Covalent MOL file
OOOClOOOOOOOO
Aryl halideEsterEther

Properties

Molecular formula
C31H35ClO11
Molar mass
619.06 g/mol
Exact mass
618.1868 Da
logP
3.90Crippen estimate
Polar surface area
132.9 Ų
H-bond donors / acceptors
0 / 11
Rotatable bonds
10
Stereocentres
R, R, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
915095-99-7
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C
InChIKey
IVTYEGRDCQLUJE-KTUPMIEBSA-N
InChI
InChI=1S/C31H35ClO11/c1-17(33)38-16-27-29(39-18(2)34)31(41-20(4)36)30(40-19(3)35)28(43-27)22-7-10-26(32)23(14-22)13-21-5-8-24(9-6-21)42-25-11-12-37-15-25/h5-10,14,25,27-31H,11-13,15-16H2,1-4H3/t25-,27+,28-,29+,30-,31-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Acetoxy empagliflozin

Work with Peracetyl 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

(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-776 % similar Empagliflozin864070-44-056 % similar (S)-3-(4-(5-Bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran915095-89-550 % similar (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran915095-94-249 % similar Acetagastrodine64291-41-445 % similar (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate866607-35-444 % similar 4-Methoxyphenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyanoside14581-81-843 % similar 4-Methoxyphenyl 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranoside2872-65-343 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook