1,1'-{[(3R,6S,9S,12S,19S,22S,25S,28S)-12,28-Dibenzyl-3,19-bis[(1R)-1-hydroxyethyl]-9,25-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decaazacyclodotriacontane -6,22-diyl]di-3,1-propanediyl}diguanidine

More details:

• Systematic name

  1,1'-{[(3R,6S,9S,12S,19S,22S,25S,28S)-12,28-Dibenzyl-3,19-bis[(1R)-1-hydroxyethyl]-9,25-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decaazacyclodotriacontane -6,22-diyl]di-3,1-propanediyl}diguanidine

• SMILES

  [H]/N=C(/NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)[C@@H](NC1=O)[C@H](O)C)Cc2ccccc2)Cc3c4c([nH]c3)cccc4)CCCN/C(=N/[H])/N)[C@H](O)C)Cc5ccccc5)Cc6c7c([nH]c6)cccc7)\N

• Std. InChi

  InChI=1S/C66H86N18O12/c1-37(85)55-63(95)71-29-25-53(87)77-49(31-39-15-5-3-6-16-39)59(91)82-52(34-42-36-76-46-22-12-10-20-44(42)46)62(94)80-48(24-14-28-74-66(69)70)58(90)84-56(38(2)86)64(96)72-30-26-54(88)78-50(32-40-17-7-4-8-18-40)60(92)81-51(33-41-35-75-45-21-11-9-19-43(41)45)61(93)79-47(57(89)83-55)23-13-27-73-65(67)68/h3-12,15-22,35-38,47-52,55-56,75-76,85-86H,13-14,23-34H2,1-2H3,(H,71,95)(H,72,96)(H,77,87)(H,78,88)(H,79,93)(H,80,94)(H,81,92)(H,82,91)(H,83,89)(H,84,90)(H4,67,68,73)(H4,69,70,74)/t37-,38-,47+,48+,49+,50+,51+,52+,55-,56+/m1/s1

• Std. InChIKey

  ACWPRRUNCJRVJK-STZUIZGASA-N

• Cite this record

  CSID:17304891, http://www.chemspider.com/Chemical-Structure.17304891.html (accessed 08:36, May 1, 2024)