(5R,9S,12R,16R)-5,16-bis(methoxycarbonyl)-1-methyl-3,7,10,14,19-pentakis(oxidanylidene)-9-(phenylmethyl)-1,4,8,11,15-pentazacyclononadecane-12-carboxylic acid

Systemtic Name: (5R,9S,12R,16R)-5,16-bis(methoxycarbonyl)-1-methyl-3,7,10,14,19-pentakis(oxidanylidene)-9-(phenylmethyl)-1,4,8,11,15-pentazacyclononadecane-12-carboxylic acid Openeye Name: (5R,9S,12R,16R)-9-benzyl-5,16-bis(methoxycarbonyl)-1-methyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-12-carboxylic acid CAS Name: (5R,9S,12R,16R)-5,16-bis(methoxycarbonyl)-1-methyl-3,7,10,14,19-pentaoxo-9-(phenylmethyl)-1,4,8,11,15-pentazacyclononadecane-12-carboxylic acid IUPAC Name: (5R,9S,12R,16R)-9-benzyl-5,16-bis(methoxycarbonyl)-1-methyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-12-carboxylic acid Traditional Name: (5R,9S,12R,16R)-9-benzyl-5,16-dicarbomethoxy-3,7,10,14,19-pentaketo-1-methyl-1,4,8,11,15-pentazacyclononadecane-12-carboxylic acid Formula: C27H35N5O11 MolecularWeight: 605.5937

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CC(=O)NC(CC(=O)NC(C(=O)NC(CC(=O)NC(CCC1=O)C(=O)OC)C(=O)O)CC2=CC=CC=C2)C(=O)OC

Isomeric SMILES

CN1CC(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](CCC1=O)C(=O)OC)C(=O)O)CC2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C27H35N5O11/c1-32-14-22(35)30-19(27(41)43-3)13-21(34)29-17(11-15-7-5-4-6-8-15)24(37)31-18(25(38)39)12-20(33)28-16(26(40)42-2)9-10-23(32)36/h4-8,16-19H,9-14H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,37)(H,38,39)/t16-,17+,18-,19-/m1/s1