Chemical Identifiers |
- Formula
- C84H108N16O16S2
- IUPAC Name
(4R,7S,10R,13S,16R,19S,22S,25S,28R,31R,34S)-31-(4-aminobutyl)-34-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-20-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide
- Canonical SMILES
-
C[C@H]([C@@H]1C(=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)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)[C@@H](C)O)CC3=CC=C(C=C3)CNC(C)C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC7=CC=CC=C7)CCCCN)NC(=O)[C@H](CC8=CC=C(C=C8)O)N)C(=O)N)CO)O
- InChI
-
InChI=1S/C84H108N16O16S2/c1-48(2)88-43-56-30-28-55(29-31-56)41-70-81(113)99-72(50(4)103)82(114)93-65(40-53-23-13-8-14-24-53)78(110)98-71(49(3)102)83(115)95-67(45-101)79(111)96-68(73(87)105)46-117-118-47-69(97-74(106)60(86)37-54-32-34-58(104)35-33-54)80(112)90-62(27-17-18-36-85)75(107)91-63(38-51-19-9-6-10-20-51)76(108)92-64(39-52-21-11-7-12-22-52)77(109)94-66(84(116)100(70)5)42-57-44-89-61-26-16-15-25-59(57)61/h6-16,19-26,28-35,44,48-50,60,62-72,88-89,101-104H,17-18,27,36-43,45-47,85-86H2,1-5H3,(H2,87,105)(H,90,112)(H,91,107)(H,92,108)(H,93,114)(H,94,109)(H,95,115)(H,96,111)(H,97,106)(H,98,110)(H,99,113)/t49-,50-,60+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71-,72-/m1/s1
- InChIKey
-
UTASAEBFJXWNHX-PIBSBZCFSA-N
|