3-[(2S,5S,8S,11S,14S)-8-(4-azanylbutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

Systemtic Name: 3-[(2S,5S,8S,11S,14S)-8-(4-azanylbutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid Openeye Name: 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid CAS Name: 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid IUPAC Name: 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid Traditional Name: 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-3,6,9,12,15-pentaketo-14-methyl-1,4,7,10,13-pentazacyclopentadec-2-yl]propionic acid Formula: C23H36N6O11 MolecularWeight: 572.56554

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C23H36N6O11/c1-11-19(36)26-13(5-7-16(30)31)21(38)28-14(6-8-17(32)33)22(39)27-12(4-2-3-9-24)20(37)29-15(10-18(34)35)23(40)25-11/h11-15H,2-10,24H2,1H3,(H,25,40)(H,26,36)(H,27,39)(H,28,38)(H,29,37)(H,30,31)(H,32,33)(H,34,35)/t11-,12-,13-,14-,15-/m0/s1