(4S,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(4-azanylbutyl)-16-(1H-indol-3-ylmethyl)-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-7,19,22-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacosane-4-carboxylic acid

Systemtic Name: (4S,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(4-azanylbutyl)-16-(1H-indol-3-ylmethyl)-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-7,19,22-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacosane-4-carboxylic acid Openeye Name: (4S,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacosane-4-carboxylic acid CAS Name: (4S,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(4-aminobutyl)-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-7,19,22-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacosane-4-carboxylic acid IUPAC Name: (4S,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacosane-4-carboxylic acid Traditional Name: (4S,7S,10S,13S,16R,19S,22S,25R)-25-acetamido-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaketo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclopentacosane-4-carboxylic acid Formula: C55H66N10O11S2 MolecularWeight: 1107.30294

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)NC(CSSC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)C)C(=O)O)CC6=CC=CC=C6)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](CSS[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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)C)C(=O)O)CC6=CC=CC=C6)O

InChI

InChI=1S/C55H66N10O11S2/c1-32(66)46-52(73)62-42(27-35-18-8-4-9-19-35)50(71)64-45(55(75)76)31-77-78-54(58-33(2)67)53(74)63-43(28-36-20-10-5-11-21-36)49(70)60-41(26-34-16-6-3-7-17-34)48(69)61-44(29-37-30-57-39-23-13-12-22-38(37)39)51(72)59-40(47(68)65-46)24-14-15-25-56/h3-13,16-23,30,32,40-46,54,57,66H,14-15,24-29,31,56H2,1-2H3,(H,58,67)(H,59,72)(H,60,70)(H,61,69)(H,62,73)(H,63,74)(H,64,71)(H,65,68)(H,75,76)/t32-,40+,41+,42+,43+,44-,45-,46+,54-/m1/s1