(4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-19-[[4-(aminomethyl)phenyl]methyl]-34-azanyl-31-(4-azanylbutyl)-7-(hydroxymethyl)-22-(naphthalen-2-ylmethyl)-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-13,25,28-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

Systemtic Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-19-[[4-(aminomethyl)phenyl]methyl]-34-azanyl-31-(4-azanylbutyl)-7-(hydroxymethyl)-22-(naphthalen-2-ylmethyl)-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-13,25,28-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid Openeye Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-19-[[4-(aminomethyl)phenyl]methyl]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(2-naphthylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid CAS Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-19-[[4-(aminomethyl)phenyl]methyl]-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(2-naphthalenylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-13,25,28-tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid IUPAC Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-19-[[4-(aminomethyl)phenyl]methyl]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid Traditional Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-19-[4-(aminomethyl)benzyl]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24,27,30,33-decaketo-7-methylol-22-(2-naphthylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid Formula: C73H91N13O15S2 MolecularWeight: 1454.71174

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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)N1)CC2=CC=C(C=C2)CN)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)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)N[C@@H](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)N1)CC2=CC=C(C=C2)CN)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)[C@@H](C)O)CC7=CC=CC=C7)O

InChI

InChI=1S/C73H91N13O15S2/c1-42(88)61-71(98)82-57(35-46-20-10-5-11-21-46)69(96)86-62(43(2)89)72(99)83-59(39-87)70(97)84-60(73(100)101)41-103-102-40-52(76)63(90)77-53(24-14-15-31-74)64(91)78-54(33-44-16-6-3-7-17-44)65(92)79-55(34-45-18-8-4-9-19-45)66(93)81-58(37-49-29-30-50-22-12-13-23-51(50)32-49)67(94)80-56(68(95)85-61)36-47-25-27-48(38-75)28-26-47/h3-13,16-23,25-30,32,42-43,52-62,87-89H,14-15,24,31,33-41,74-76H2,1-2H3,(H,77,90)(H,78,91)(H,79,92)(H,80,94)(H,81,93)(H,82,98)(H,83,99)(H,84,97)(H,85,95)(H,86,96)(H,100,101)/t42-,43-,52-,53-,54-,55+,56+,57+,58-,59+,60+,61-,62-/m1/s1