cesium 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylate dihydrate

Systemtic Name: cesium 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylate dihydrate Openeye Name: cesium 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate dihydrate CAS Name: cesium 4-cyclohexyl-1-[2-[[2-methyl-1-(1-oxopropoxy)propoxy]-(4-phenylbutyl)phosphoryl]-1-oxoethyl]-2-pyrrolidinecarboxylate dihydrate IUPAC Name: cesium 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate dihydrate Traditional Name: cesium 4-cyclohexyl-1-[2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate dihydrate Formula: C30H49CsNO9P MolecularWeight: 731.590571

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.O.O.[Cs+]

Isomeric SMILES

CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.O.O.[Cs+]

InChI

InChI=1S/C30H46NO7P.Cs.2H2O/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);;2*1H2/q;+1;;/p-1