(2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40S,43S)-6,28-Bis(2-amino-2-oxoethyl)-12,34-dibenzyl-40-(4-hydroxybenzyl)-18-(4-hydroxybenzylidene)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hyd roxymethyl)-15,37-diisobutyl-19,22,41-trimethyl-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-({(3E)-3-[(3S)-3-[(1Z)-1-penten-1-yl]-2,3-dihydro-4(1H)-pyridinylidene]propanoyl}amino)-1,23-diox a-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-1-penten-1-yl]phenyl}acrylamide

More details:

• Systematic name

  (2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40S,43S)-6,28-Bis(2-amino-2-oxoethyl)-12,34-dibenzyl-40-(4-hydroxybenzyl)-18-(4-hydroxybenzylidene)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hyd roxymethyl)-15,37-diisobutyl-19,22,41-trimethyl-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-({(3E)-3-[(3S)-3-[(1Z)-1-penten-1-yl]-2,3-dihydro-4(1H)-pyridinylidene]propanoyl}amino)-1,23-diox a-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-1-penten-1-yl]phenyl}acrylamide

• SMILES

  CCC/C=C\c1ccccc1/C=C/C(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@H](COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)/C(=C\c3ccc(cc3)O)/N(C2=O)C)CC(C)C)Cc4ccccc4)[C@H](C)O)CC(=O)N)CO)NC(=O)C/C=C\5/C=CNC[C@H]5/C=C\CCC)C)Cc6ccc(cc6)O)CC(C)C)Cc7ccccc7)[C@H](C)O)CC(=O)N)CO)C

• Std. InChi

  InChI=1S/C106H139N17O26/c1-12-14-18-30-69-31-24-25-32-70(69)38-45-89(133)119-92-64(9)149-106(147)82(58-125)118-96(137)80(55-87(108)131)116-102(143)91(63(8)127)121-97(138)77(50-65-26-20-16-21-27-65)111-93(134)75(48-60(3)4)113-99(140)84(52-67-34-40-73(128)41-35-67)122(10)103(144)83(110-88(132)44-39-71-46-47-109-56-72(71)33-19-15-13-2)59-148-105(146)81(57-124)117-95(136)79(54-86(107)130)115-101(142)90(62(7)126)120-98(139)78(51-66-28-22-17-23-29-66)112-94(135)76(49-61(5)6)114-100(141)85(123(11)104(92)145)53-68-36-42-74(129)43-37-68/h16-43,45-47,53,60-64,72,75-84,90-92,109,124-129H,12-15,44,48-52,54-59H2,1-11H3,(H2,107,130)(H2,108,131)(H,110,132)(H,111,134)(H,112,135)(H,113,140)(H,114,141)(H,115,142)(H,116,143)(H,117,136)(H,118,137)(H,119,133)(H,120,139)(H,121,138)/b30-18-,33-19-,45-38+,71-39-,85-53+/t62-,63-,64+,72+,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,90-,91-,92-/m0/s1

• Std. InChIKey

  HGMQSVYYZAWVRQ-ZEILZQIMSA-N

• Cite this record

  CSID:35516770, http://www.chemspider.com/Chemical-Structure.35516770.html (accessed 16:18, Jun 1, 2024)