4-[3-[3-azanyl-2,4-bis[(4-sulfophenoxy)carbonyloxy]pentan-3-yl]tridecan-2-yloxycarbonyloxy]benzenesulfonic acid

Systemtic Name: 4-[3-[3-azanyl-2,4-bis[(4-sulfophenoxy)carbonyloxy]pentan-3-yl]tridecan-2-yloxycarbonyloxy]benzenesulfonic acid Openeye Name: 4-[2-[1-amino-2-(4-sulfophenoxy)carbonyloxy-1-[1-(4-sulfophenoxy)carbonyloxyethyl]propyl]-1-methyl-dodecoxy]carbonyloxybenzenesulfonic acid CAS Name: 4-[3-[3-amino-2,4-bis[oxo-(4-sulfophenoxy)methoxy]pentan-3-yl]tridecan-2-yloxy-oxomethoxy]benzenesulfonic acid IUPAC Name: 4-[3-[3-amino-2,4-bis[(4-sulfophenoxy)carbonyloxy]pentan-3-yl]tridecan-2-yloxycarbonyloxy]benzenesulfonic acid Traditional Name: 4-[2-[1-amino-2-(4-sulfophenoxy)carbonyloxy-1-[1-(4-sulfophenoxy)carbonyloxyethyl]propyl]-1-methyl-dodecoxy]carbonyloxybesylic acid Formula: C39H51NO18S3 MolecularWeight: 918.01314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(C(C)OC(=O)OC1=CC=C(C=C1)S(=O)(=O)O)C(C(C)OC(=O)OC2=CC=C(C=C2)S(=O)(=O)O)(C(C)OC(=O)OC3=CC=C(C=C3)S(=O)(=O)O)N

Isomeric SMILES

CCCCCCCCCCC(C(C)OC(=O)OC1=CC=C(C=C1)S(=O)(=O)O)C(C(C)OC(=O)OC2=CC=C(C=C2)S(=O)(=O)O)(C(C)OC(=O)OC3=CC=C(C=C3)S(=O)(=O)O)N

InChI

InChI=1S/C39H51NO18S3/c1-5-6-7-8-9-10-11-12-13-35(26(2)53-36(41)56-29-14-20-32(21-15-29)59(44,45)46)39(40,27(3)54-37(42)57-30-16-22-33(23-17-30)60(47,48)49)28(4)55-38(43)58-31-18-24-34(25-19-31)61(50,51)52/h14-28,35H,5-13,40H2,1-4H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)