3-Oxo-posaconazole (3-​oxo-​1-​piperazinyl)

Analyte Name

3-Oxo-posaconazole (3-oxo-1-piperazinyl)

CAS Number

357189-94-7

Molecular Formula

C37H40F2N8O5

Molecular Weight

714.76

Accurate Mass

714.31

SMILES

FC1=C([C@]2(CN3N=CN=C3)OC[C@@]([H])(COC4=CC=C(N(C5)CCN(C6=CC=C(C=C6)N7C(N(N=C7)[C@H]([C@H](C)O)CC)=O)C5=O)C=C4)C2)C=CC(F)=C1

InChI

InChI=1S/C37H40F2N8O5/c1-3-34(25(2)48)47-36(50)46(24-42-47)30-7-5-29(6-8-30)45-15-14-43(18-35(45)49)28-9-11-31(12-10-28)51-19-26-17-37(52-20-26,21-44-23-40-22-41-44)32-13-4-27(38)16-33(32)39/h4-13,16,22-26,34,48H,3,14-15,17-21H2,1-2H3/t25-,26+,34-,37-/m0/s1

IUPAC

4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)-1-(4-(1-((2S,3S)-2-hydroxypentan-3-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)phenyl)piperazin-2-one

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat