(7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-azanyl-19,34-bis(4-azanylbutyl)-31-(2-azanyl-2-oxidanylidene-ethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33,36-undecakis(oxidanylidene)-13,25,28-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid

Systemtic Name: (7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-azanyl-19,34-bis(4-azanylbutyl)-31-(2-azanyl-2-oxidanylidene-ethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33,36-undecakis(oxidanylidene)-13,25,28-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid Openeye Name: (7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-amino-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxo-ethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid CAS Name: (7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-amino-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-13,25,28-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid IUPAC Name: (7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-amino-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid Traditional Name: (7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-amino-19,34-bis(4-aminobutyl)-31-(2-amino-2-keto-ethyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaketo-7-methylol-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid Formula: C71H96N16O17S2 MolecularWeight: 1509.74894

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(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)CC(=O)N)CCCCN)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O

Isomeric SMILES

C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(CSSC[C@H](C(=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)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O

InChI

InChI=1S/C71H96N16O17S2/c1-39(89)58-69(101)83-52(32-43-22-10-5-11-23-43)67(99)87-59(40(2)90)70(102)84-55(36-88)68(100)85-56(71(103)104)38-106-105-37-46(74)60(92)77-48(26-14-16-28-72)61(93)82-54(34-57(75)91)66(98)80-50(30-41-18-6-3-7-19-41)63(95)79-51(31-42-20-8-4-9-21-42)64(96)81-53(33-44-35-76-47-25-13-12-24-45(44)47)65(97)78-49(62(94)86-58)27-15-17-29-73/h3-13,18-25,35,39-40,46,48-56,58-59,76,88-90H,14-17,26-34,36-38,72-74H2,1-2H3,(H2,75,91)(H,77,92)(H,78,97)(H,79,95)(H,80,98)(H,81,96)(H,82,93)(H,83,101)(H,84,102)(H,85,100)(H,86,94)(H,87,99)(H,103,104)/t39-,40-,46-,48-,49+,50-,51+,52+,53-,54+,55+,56?,58-,59-/m1/s1