2-L-Alanine-3-L-Alanine-6-(2-Methylalanine)-9-L-Leucine-17-L-Alanine-18-L-Glutamine-Alamethicin I
[CAS# 121689-06-3]

Identification

• Name: 2-L-Alanine-3-L-Alanine-6-(2-Methylalanine)-9-L-Leucine-17-L-Alanine-18-L-Glutamine-Alamethicin I
• Synonyms: Trichosporin B-Iiib
• Molecular Formula: C₉₀H₁₄₉N₂₃O₂₄
• Molecular Weight: 1937.31
• CAS Registry Number: 121689-06-3
• SMILES: [C@@H](CC)(C)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC2=CC=CC=C2
• InChI: 1S/C90H149N23O24/c1-26-47(6)65(105-81(135)87(18,19)108-72(126)57(36-39-62(93)118)103-80(134)88(20,21)112-82(136)89(22,23)107-69(123)51(10)96-66(120)48(7)95-67(121)49(8)97-78(132)85(14,15)106-52(11)115)76(130)111-84(12,13)77(131)94-43-63(119)100-58(41-45(2)3)73(127)109-90(24,25)83(137)113-40-30-33-59(113)74(128)104-64(46(4)5)75(129)110-86(16,17)79(133)98-50(9)68(122)101-56(35-38-61(92)117)71(125)102-55(34-37-60(91)116)70(124)99-54(44-114)42-53-31-28-27-29-32-53/h27-29,31-32,45-51,54-59,64-65,114H,26,30,33-44H2,1-25H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,131)(H,95,121)(H,96,120)(H,97,132)(H,98,133)(H,99,124)(H,100,119)(H,101,122)(H,102,125)(H,103,134)(H,104,128)(H,105,135)(H,106,115)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,130)(H,112,136)/t47-,48-,49-,50-,51-,54-,55-,56-,57-,58-,59-,64-,65-/m0/s1
• InChIKey: KIBDBPLUCZHLPT-RDOSJKPVSA-N