PDK

(10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide


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Chemical Component Summary

Name(10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide
SynonymsPE-DTPA
Identifiers2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylamino]-2-oxo-ethyl]amino]ethyl]amino]ethanoic acid
FormulaC47 H87 N4 O17 P
Molecular Weight1,011.184
TypeNON-POLYMER
Isomeric SMILESCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)C[N@](CC[N@@](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C47H87N4O17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-46(61)65-38-40(68-47(62)26-24-22-20-18-16-14-12-10-8-6-4-2)39-67-69(63,64)66-32-27-48-41(52)33-50(35-43(55)56)30-28-49(34-42(53)54)29-31-51(36-44(57)58)37-45(59)60/h40H,3-39H2,1-2H3,(H,48,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,63,64)/t40-/m1/s1
InChIKeyDAAFWSGIXJNAQE-RRHRGVEJSA-N

Chemical Details

Formal Charge0
Atom Count156
Chiral Atom Count1
Bond Count155
Aromatic Bond Count0

Related Resource References

Resource NameReference
PubChem 44216959