((4S)-4-Cyclohexyl-1-[(R)-[(S)-1-hydroxy-2-methylpropoxy](4-phenylbutyl)phosphinyl]acetyl-D-proline Propionate (Ester) Hemibarium Salt Sesquihydrate)

Analyte Name

((4S)-4-Cyclohexyl-1-[(R)-[(S)-1-hydroxy-2-methylpropoxy](4-phenylbutyl)phosphinyl]acetyl-D-proline Propionate (Ester) Hemibarium Salt Sesquihydrate)

Molecular Formula

C30H46NO7P . 0.5[Ba] . 1.5[H2O]

Molecular Weight

658.64

Accurate Mass

657.97

SMILES

O=C([O-])[C@@H](C[C@@H](C1CCCCC1)C2)N2C(CP(CCCCC3=CC=CC=C3)(O[C@H](OC(CC)=O)C(C)C)=O)=O.O=C([O-])[C@@H](C[C@@H](C1CCCCC1)C2)N2C(CP(CCCCC3=CC=CC=C3)(O[C@H](OC(CC)=O)C(C)C)=O)=O.O.O.O.[Ba+2]

InChI

InChI=1S/C30H46NO7P.H2O/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);1H2/p-1/t25-,26-,30+,39-;/m1./s1

IUPAC

(2R,4S)-4-cyclohexyl-1-(2-(((S)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetyl)pyrrolidine-2-carboxylate barium hydrate

Alternate CAS Number

98048-97-6

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat