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

Systemtic Name: 2-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidanyl-phosphoryl]oxyethylcarbamothioylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxy-phosphoryl]oxyethylcarbamothioylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[5-[[[2-[2,3-bis(1-oxohexadecoxy)propoxy-hydroxyphosphoryl]oxyethylamino]-sulfanylidenemethyl]amino]-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamothioylamino]-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxy-phosphoryl]oxyethylthiocarbamoylamino]-2-methoxy-phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C61H107N6O17PS MolecularWeight: 1259.571041

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=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(=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/C61H107N6O17PS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-57(74)81-48-51(84-58(75)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-83-85(78,79)82-43-34-62-61(86)63-50-32-33-53(80-3)52(44-50)59(60(76)77)67-41-39-65(46-55(70)71)37-35-64(45-54(68)69)36-38-66(40-42-67)47-56(72)73/h32-33,44,51,59H,4-31,34-43,45-49H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,76,77)(H,78,79)(H2,62,63,86)