trisodium [2-[3-(methylsulfonylamino)phenyl]-2-(octanoylamino)ethyl] phosphate

Systemtic Name: trisodium [2-[3-(methylsulfonylamino)phenyl]-2-(octanoylamino)ethyl] phosphate Openeye Name: trisodium [2-[3-(methanesulfonamido)phenyl]-2-(octanoylamino)ethyl] phosphate CAS Name: trisodium [2-[3-(methanesulfonamido)phenyl]-2-(1-oxooctylamino)ethyl] phosphate IUPAC Name: trisodium [2-[3-(methanesulfonamido)phenyl]-2-(octanoylamino)ethyl] phosphate Traditional Name: trisodium [2-(caprylylamino)-2-[3-(methanesulfonamido)phenyl]ethyl] phosphate Formula: C51H81N6Na3O21P3S3-3 MolecularWeight: 1372.302033

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)NS(=O)(=O)C.CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)NS(=O)(=O)C.CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)NS(=O)(=O)C.[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)NS(=O)(=O)C.CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)NS(=O)(=O)C.CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)NS(=O)(=O)C.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C17H29N2O7PS.3Na/c3*1-3-4-5-6-7-11-17(20)18-16(13-26-27(21,22)23)14-9-8-10-15(12-14)19-28(2,24)25;;;/h3*8-10,12,16,19H,3-7,11,13H2,1-2H3,(H,18,20)(H2,21,22,23);;;/q;;;3*+1/p-6