Ertugliflozin

C₂₂H₂₅ClO₇CAS 1210344-57-2436.88 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Ether

Properties

Molecular formula: C₂₂H₂₅ClO₇
Molar mass: 436.88 g/mol
Exact mass: 436.1289 Da
logP: 1.36Crippen estimate
Polar surface area: 108.6 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 6
Stereocentres: S, S, S, S, Rin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

1210344-57-2

SMILES

CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1

InChIKey

MCIACXAZCBVDEE-CUUWFGFTSA-N

InChI

InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1

Weigh it out

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

Names and synonyms

5 names

β-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-
1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose
PF 04971729-00
PF 04971729
MK 8835

Work with Ertugliflozin

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

Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-563 % similar Dapagliflozin461432-26-849 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-547 % similar Sotagliflozin1018899-04-147 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-946 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-243 % similar 4-Ethoxy-β,β-dimethylbenzeneethanol83493-63-435 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-735 % similar

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

Elsewhere

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