tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: tert-butyl 2-[4-(2-tert-butoxy-2-oxo-ethyl)-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: 2-[4-(2-tert-butoxy-2-keto-ethyl)-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester Formula: C36H62N4O14 MolecularWeight: 774.89588

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)OCCN2CCNCCN(CCN(CC2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCN2CCNCCN(CCN(CC2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C36H62N4O14/c1-24(41)48-23-28-31(49-25(2)42)32(50-26(3)43)33(51-27(4)44)34(52-28)47-20-19-38-13-11-37-12-14-39(21-29(45)53-35(5,6)7)17-18-40(16-15-38)22-30(46)54-36(8,9)10/h28,31-34,37H,11-23H2,1-10H3/t28-,31-,32+,33-,34-/m1/s1