Vortioxetine 6-O-(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-D-glucose 2,3,4-Triacetate

Analyte Name

Vortioxetine 6-O-(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-D-glucose 2,3,4-Triacetate

Molecular Formula

C44 H56 N2 O17 S

Molecular Weight

916.984

Accurate Mass

916.33

SMILES

CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](COC(=O)C)OC([C@H](OC(=O)C)[C@H]2OC(=O)C)N3CCN(CC3)c4ccccc4Sc5ccc(C)cc5C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C

InChI

InChI=1S/C44H56N2O17S/c1-23-14-15-35(24(2)20-23)64-36-13-11-10-12-32(36)45-16-18-46(19-17-45)43-41(59-30(8)52)39(57-28(6)50)38(33(61-43)21-54-25(3)47)63-44-42(60-31(9)53)40(58-29(7)51)37(56-27(5)49)34(62-44)22-55-26(4)48/h10-15,20,33-34,37-44H,16-19,21-22H2,1-9H3/t33-,34+,37-,38-,39+,40-,41-,42+,43?,44-/m1/s1

IUPAC

[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat