2-[9-(2-azanyl-2-oxidanylidene-ethyl)-21-(3-azanylpropyl)-6-(1-hydroxyethyl)-12,15-bis(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-28-tridecyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]ethanamide

Systemtic Name: 2-[9-(2-azanyl-2-oxidanylidene-ethyl)-21-(3-azanylpropyl)-6-(1-hydroxyethyl)-12,15-bis(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-28-tridecyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]ethanamide Openeye Name: 2-[9-(2-amino-2-oxo-ethyl)-21-(3-aminopropyl)-6-(1-hydroxyethyl)-12,15-bis(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-tridecyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]acetamide CAS Name: 2-[9-(2-amino-2-oxoethyl)-21-(3-aminopropyl)-6-(1-hydroxyethyl)-12,15-bis(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-tridecyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]acetamide IUPAC Name: 2-[9-(2-amino-2-oxoethyl)-21-(3-aminopropyl)-6-(1-hydroxyethyl)-12,15-bis(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-tridecyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]acetamide Traditional Name: 2-[9-(2-amino-2-keto-ethyl)-21-(3-aminopropyl)-6-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaketo-24-methyl-12,15-dimethylol-28-tridecyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]acetamide Formula: C44H77N11O15 MolecularWeight: 1000.14688

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CC(=O)N)CO)CO)CC(=O)N)CCCN)C

Isomeric SMILES

CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CC(=O)N)CO)CO)CC(=O)N)CCCN)C

InChI

InChI=1S/C44H77N11O15/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-19-35(61)49-25(2)38(63)50-28(17-15-18-45)39(64)51-29(20-33(46)59)40(65)53-32(24-57)43(68)54-31(23-56)42(67)52-30(21-34(47)60)41(66)55-37(26(3)58)44(69)48-22-36(62)70-27/h25-32,37,56-58H,4-24,45H2,1-3H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,63)(H,51,64)(H,52,67)(H,53,65)(H,54,68)(H,55,66)