Analyte Name

Simeprevir-d3

Molecular Formula

C38 D3 H44 N5 O7 S2

Molecular Weight

752.958

Accurate Mass

752.311

SMILES

[2H]C([2H])([2H])Oc1ccc2c(O[C@@H]3C[C@@H]4[C@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)cc(nc2c1C)c7nc(cs7)C(C)C

InChI

InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28+,38?/m1/s1/i5D3

IUPAC

(1R,6S,7Z,15S,17R)-N-cyclopropylsulfonyl-13-methyl-17-[8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-7-(trideuteriomethoxy)quinolin-4-yl]oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

Unlabelled CAS Number

923604-59-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat