3-[(2S,5S,8S,11S,14S,17S)-5-(4-azanylbutyl)-8,14-bis(carboxymethyl)-17-methyl-3,6,9,12,15,18-hexakis(oxidanylidene)-11-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid

Systemtic Name: 3-[(2S,5S,8S,11S,14S,17S)-5-(4-azanylbutyl)-8,14-bis(carboxymethyl)-17-methyl-3,6,9,12,15,18-hexakis(oxidanylidene)-11-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid Openeye Name: 3-[(2S,5S,8S,11S,14S,17S)-5-(4-aminobutyl)-8,14-bis(carboxymethyl)-11-isopropyl-17-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid CAS Name: 3-[(2S,5S,8S,11S,14S,17S)-5-(4-aminobutyl)-8,14-bis(carboxymethyl)-17-methyl-3,6,9,12,15,18-hexaoxo-11-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S)-5-(4-aminobutyl)-8,14-bis(carboxymethyl)-17-methyl-3,6,9,12,15,18-hexaoxo-11-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid Traditional Name: 3-[(2S,5S,8S,11S,14S,17S)-5-(4-aminobutyl)-8,14-bis(carboxymethyl)-11-isopropyl-3,6,9,12,15,18-hexaketo-17-methyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propionic acid Formula: C27H43N7O12 MolecularWeight: 657.67002

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)C(C)C)CC(=O)O)CCCCN)CCC(=O)O

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)C(C)C)CC(=O)O)CCCCN)CCC(=O)O

InChI

InChI=1S/C27H43N7O12/c1-12(2)21-27(46)33-16(10-19(37)38)25(44)29-13(3)22(41)30-15(7-8-18(35)36)24(43)31-14(6-4-5-9-28)23(42)32-17(11-20(39)40)26(45)34-21/h12-17,21H,4-11,28H2,1-3H3,(H,29,44)(H,30,41)(H,31,43)(H,32,42)(H,33,46)(H,34,45)(H,35,36)(H,37,38)(H,39,40)/t13-,14-,15-,16-,17-,21-/m0/s1