Analyte Name

((E,3R,5S)-7-(4-(4-fluorophenyl)-2-((2-(4-(4-fluorophenyl)-2-(methyl(methylsulfonyl)amino)-6-propan-2-ylpyrimidin-5-yl)-2-hydroxyethyl)sulfonyl-methylamino)-6-propan-2-ylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoyl)oxysodium

Molecular Formula

C38 H45 F2 N6 Na O9 S2

Molecular Weight

854.915

Accurate Mass

854.256

SMILES

CC(C)c1nc(nc(c1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O[Na])c2ccc(F)cc2)N(C)S(=O)(=O)CC(O)c3c(nc(nc3c4ccc(F)cc4)N(C)S(=O)(=O)C)C(C)C

InChI

InChI=1S/C38H46F2N6O9S2.Na/c1-21(2)33-29(17-16-27(47)18-28(48)19-31(50)51)35(23-8-12-25(39)13-9-23)43-38(41-33)46(6)57(54,55)20-30(49)32-34(22(3)4)42-37(45(5)56(7,52)53)44-36(32)24-10-14-26(40)15-11-24;/h8-17,21-22,27-28,30,47-49H,18-20H2,1-7H3,(H,50,51);/q;+1/p-1/b17-16+;/t27-,28-,30?;/m1./s1

IUPAC

[(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Bioactive Small Molecule

Product Format

Neat