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

Systemtic Name: 3-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-azanylbutyl)-8,11-bis(carboxymethyl)-17-(hydroxymethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid Openeye Name: 3-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-aminobutyl)-8,11-bis(carboxymethyl)-17-(hydroxymethyl)-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)-5,14-bis(4-aminobutyl)-8,11-bis(carboxymethyl)-17-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-aminobutyl)-8,11-bis(carboxymethyl)-17-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid Traditional Name: 3-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-aminobutyl)-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaketo-17-methylol-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propionic acid Formula: C28H46N8O13 MolecularWeight: 702.71064

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C(CCN)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)CCC(=O)O)CO)CCCCN)CC(=O)O)CC(=O)O

InChI

InChI=1S/C28H46N8O13/c29-9-3-1-5-14-23(44)34-18(12-22(42)43)27(48)35-17(11-21(40)41)26(47)32-15(6-2-4-10-30)24(45)36-19(13-37)28(49)33-16(25(46)31-14)7-8-20(38)39/h14-19,37H,1-13,29-30H2,(H,31,46)(H,32,47)(H,33,49)(H,34,44)(H,35,48)(H,36,45)(H,38,39)(H,40,41)(H,42,43)/t14-,15-,16-,17-,18-,19-/m0/s1