Chemical Identifiers |
- Formula
- C83H105N15O17S2
- 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)-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-carboxylic acid
- Canonical 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)CNC(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)NC(=O)[C@H](CC7=CC=C(C=C7)O)N)C(=O)O)CO)[C@@H](C)O)CC8=CC=CC=C8)O
- InChI
-
InChI=1S/C83H105N15O17S2/c1-47(2)86-42-55-29-27-54(28-30-55)40-64-77(108)97-70(48(3)100)81(112)93-65(39-52-22-12-7-13-23-52)78(109)98-71(49(4)101)82(113)94-67(44-99)79(110)96-69(83(114)115)46-117-116-45-68(95-72(103)59(85)36-53-31-33-57(102)34-32-53)80(111)88-61(26-16-17-35-84)73(104)89-62(37-50-18-8-5-9-19-50)74(105)90-63(38-51-20-10-6-11-21-51)75(106)92-66(76(107)91-64)41-56-43-87-60-25-15-14-24-58(56)60/h5-15,18-25,27-34,43,47-49,59,61-71,86-87,99-102H,16-17,26,35-42,44-46,84-85H2,1-4H3,(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,113)(H,95,103)(H,96,110)(H,97,108)(H,98,109)(H,114,115)/t48-,49-,59+,61-,62-,63+,64+,65+,66+,67+,68-,69+,70-,71-/m1/s1
- InChIKey
-
UKGIKHPFMXOGRF-UXDQVZPXSA-N
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