Analyte Name

Elbasvir-d6

CAS Number

2101183-01-9

Molecular Formula

C49 D6 H49 N9 O7

Molecular Weight

888.054

Accurate Mass

887.46

SMILES

[2H]C([2H])([2H])OC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc4c(O[C@@H](c5ccccc5)n6c4cc7cc(ccc67)c8cnc([nH]8)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)OC([2H])([2H])[2H])C(C)C)c3

InChI

InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1/i5D3,6D3

IUPAC

trideuteriomethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-3-methyl-2-(trideuteriomethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Unlabelled CAS Number

1370468-36-2

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat