3-[(2S,5S,8S,11S,14S,17S)-11-[(2S)-butan-2-yl]-17-(hydroxymethyl)-14-(2-methylpropyl)-5,8-bis[(1R)-1-oxidanylethyl]-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)-11-[(2S)-butan-2-yl]-17-(hydroxymethyl)-14-(2-methylpropyl)-5,8-bis[(1R)-1-oxidanylethyl]-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)-5,8-bis[(1R)-1-hydroxyethyl]-17-(hydroxymethyl)-14-isobutyl-11-[(1S)-1-methylpropyl]-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)-11-[(2S)-butan-2-yl]-5,8-bis[(1R)-1-hydroxyethyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-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)-11-[(2S)-butan-2-yl]-5,8-bis[(1R)-1-hydroxyethyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-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)-5,8-bis[(1R)-1-hydroxyethyl]-14-isobutyl-3,6,9,12,15,18-hexaketo-17-methylol-11-[(1S)-1-methylpropyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propionic acid Formula: C28H48N6O11 MolecularWeight: 644.71432

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)C(C)O)CCC(=O)O)CO)CC(C)C

Isomeric SMILES

CC[C@H](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)[C@@H](C)O)[C@@H](C)O)CCC(=O)O)CO)CC(C)C

InChI

InChI=1S/C28H48N6O11/c1-7-13(4)20-26(43)30-17(10-12(2)3)24(41)31-18(11-35)25(42)29-16(8-9-19(38)39)23(40)33-21(14(5)36)28(45)34-22(15(6)37)27(44)32-20/h12-18,20-22,35-37H,7-11H2,1-6H3,(H,29,42)(H,30,43)(H,31,41)(H,32,44)(H,33,40)(H,34,45)(H,38,39)/t13-,14+,15+,16-,17-,18-,20-,21-,22-/m0/s1