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2,2',2''-(10-(2,6-Dioxotetrahydro-2H-pyran-3-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid

Catalog Number ACM1375475538
CAS 1375475-53-8
IUPAC Name 2-[4,10-bis(carboxymethyl)-7-(2,6-dioxooxan-3-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Synonyms 1375475-53-8;2,2',2''-(10-(2,6-Dioxotetrahydro-2H-pyran-3-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid;DOTA-GA-Anhydride;SCHEMBL15149801;CS-0120847;10-(2,6-Dioxotetrahydro-2H-pyran-3-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid;2,2',2''-(10-(2,6-dioxotetra hydro-2h-pyran-3-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid;2-[4,10-bis(carboxymethyl)-7-(2,6-dioxooxan-3-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Weight 458.5g/mol
Molecular Formula C19H30N4O9
Canonical SMILES C1CC(=O)OC(=O)C1N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O
InChI InChI=1S/C19H30N4O9/c24-15(25)11-20-3-5-21(12-16(26)27)7-9-23(14-1-2-18(30)32-19(14)31)10-8-22(6-4-20)13-17(28)29/h14H,1-13H2,(H,24,25)(H,26,27)(H,28,29)
InChI Key BYBCIVKIWIFVFD-UHFFFAOYSA-N
Complexity 685
Covalently-Bonded Unit Count 1
Exact Mass 458.20127855g/mol
Heavy Atom Count 32
Hydrogen Bond Acceptor Count 13
Monoisotopic Mass 458.20127855g/mol
Rotatable Bond Count 7
Topological Polar Surface Area 168Ų
X Log P3 -8.1
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