(3S,6S,9S,12S,21S)-6,9-bis[(2S)-butan-2-yl]-12-[(1R)-1-oxidanylethyl]-3,21-bis(phenylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

Systemtic Name: (3S,6S,9S,12S,21S)-6,9-bis[(2S)-butan-2-yl]-12-[(1R)-1-oxidanylethyl]-3,21-bis(phenylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone Openeye Name: (3S,6S,9S,12S,21S)-3,21-dibenzyl-12-[(1R)-1-hydroxyethyl]-6,9-bis[(1S)-1-methylpropyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone CAS Name: (3S,6S,9S,12S,21S)-6,9-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,21-bis(phenylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone IUPAC Name: (3S,6S,9S,12S,21S)-3,21-dibenzyl-6,9-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone Traditional Name: (3S,6S,9S,12S,21S)-3,21-dibenzyl-12-[(1R)-1-hydroxyethyl]-6,9-bis[(1S)-1-methylpropyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-tetraquinone Formula: C40H56N8O9 MolecularWeight: 792.92084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)C(C)O)CC2=CC=CC=C2)CC3=CC=CC=C3

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)[C@@H](C)O)CC2=CC=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C40H56N8O9/c1-6-23(3)33-38(55)45-29(19-27-16-12-9-13-17-27)37(54)43-22-31(51)44-28(18-26-14-10-8-11-15-26)36(53)42-20-30(50)41-21-32(52)46-35(25(5)49)40(57)48-34(24(4)7-2)39(56)47-33/h8-17,23-25,28-29,33-35,49H,6-7,18-22H2,1-5H3,(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,45,55)(H,46,52)(H,47,56)(H,48,57)/t23-,24-,25+,28-,29-,33-,34-,35-/m0/s1