2-[5-[[2-[[2-[[2-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidanyl-phosphoryl]oxyethylamino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamothioylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[5-[[2-[[2-[[2-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidanyl-phosphoryl]oxyethylamino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamothioylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[5-[[2-[[2-[[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxy-phosphoryl]oxyethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamothioylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[5-[[[[2-[[2-[[2-[2-[2,3-bis(1-oxohexadecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-sulfanylidenemethyl]amino]-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[5-[[2-[[2-[[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[5-[[2-[[2-[[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxy-phosphoryl]oxyethylamino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]thiocarbamoylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C67H116N9O20PS MolecularWeight: 1430.725001

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CNC(=O)CNC(=O)CNC(=S)NC1=CC(=C(C=C1)OC)C(C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CNC(=O)CNC(=O)CNC(=S)NC1=CC(=C(C=C1)OC)C(C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C67H116N9O20PS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-63(86)93-51-54(96-64(87)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-95-97(90,91)94-43-34-68-57(77)45-69-58(78)46-70-59(79)47-71-67(98)72-53-32-33-56(92-3)55(44-53)65(66(88)89)76-41-39-74(49-61(82)83)37-35-73(48-60(80)81)36-38-75(40-42-76)50-62(84)85/h32-33,44,54,65H,4-31,34-43,45-52H2,1-3H3,(H,68,77)(H,69,78)(H,70,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H2,71,72,98)