{(1R,4S,7R,13R,16R,21R,24S,27R,30R,33S,36S,39R,42S,45S,48S,54S,60S,63R,68R,71R,77R)-63-Amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-27-(4-hydroxybenzyl)-71-[(1R)-1-hydrox yethyl]-16-[hydroxy(imino)methyl]-7,39,77-tris(hydroxymethyl)-33-isobutyl-48-methyl-30-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19 ,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosaazatricyclo[40.37.4.2^21,68]pentaoctacont-24-yl}acetic acid

More details:

• Systematic name

  {(1R,4S,7R,13R,16R,21R,24S,27R,30R,33S,36S,39R,42S,45S,48S,54S,60S,63R,68R,71R,77R)-63-Amino-13,45,54,60-tetrakis(4-aminobutyl)-4,36-bis(3-carbamimidamidopropyl)-27-(4-hydroxybenzyl)-71-[(1R)-1-hydrox yethyl]-16-[hydroxy(imino)methyl]-7,39,77-tris(hydroxymethyl)-33-isobutyl-48-methyl-30-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19 ,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosaazatricyclo[40.37.4.2~21,68~]pentaoctacont-24-yl}acetic acid

• SMILES

  C[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N3)CO)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)Cc4ccc(cc4)O)CC(=O)O)C(=N)O)CCCCN)CO)CCCNC(=N)N)CCCCN

• Std. InChi

  InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58+,59-,60-,61-,62+,63-,64+,65-,66+,67+,68+,69-,70-,71+,72-,73-,79+/m0/s1

• Std. InChIKey

  BPKIMPVREBSLAJ-FBLPUJPHSA-N

• Cite this record

  CSID:59718511, http://www.chemspider.com/Chemical-Structure.59718511.html (accessed 06:47, Apr 19, 2024)