2-L-Alanine-3-L-Alanine-6-(2-Methylalanine)-18-L-Glutaminealamethicin I
[CAS# 107395-32-4]

Identification

• Name: 2-L-Alanine-3-L-Alanine-6-(2-Methylalanine)-18-L-Glutaminealamethicin I
• Synonyms: Alamethicin I, 2-L-Alanine-3-L-Alanine-6-(2-Methylalanine)-18-L-Glutamine-; Trichosporin B-Iiid
• Molecular Formula: C₉₁H₁₅₁N₂₃O₂₄
• Molecular Weight: 1951.33
• CAS Registry Number: 107395-32-4
• SMILES: [C@@H](CC(C)C)(NC(=O)CNC(=O)C(C)(C)NC(=O)[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)N(C)C(C)=O)C(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)NC(C)(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/C91H151N23O24/c1-46(2)42-58(72(127)108-90(23,24)83(138)114-41-31-34-59(114)73(128)104-64(47(3)4)74(129)110-89(21,22)81(136)112-86(15,16)77(132)102-56(36-39-61(93)118)70(125)101-55(35-38-60(92)117)69(124)99-54(45-115)43-53-32-29-28-30-33-53)100-63(120)44-95-76(131)84(11,12)109-75(130)65(48(5)6)105-79(134)85(13,14)107-71(126)57(37-40-62(94)119)103-78(133)87(17,18)111-80(135)88(19,20)106-68(123)51(9)97-66(121)49(7)96-67(122)50(8)98-82(137)91(25,26)113(27)52(10)116/h28-30,32-33,46-51,54-59,64-65,115H,31,34-45H2,1-27H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,131)(H,96,122)(H,97,121)(H,98,137)(H,99,124)(H,100,120)(H,101,125)(H,102,132)(H,103,133)(H,104,128)(H,105,134)(H,106,123)(H,107,126)(H,108,127)(H,109,130)(H,110,129)(H,111,135)(H,112,136)/t49-,50-,51-,54-,55-,56-,57-,58-,59-,64-,65-/m0/s1
• InChIKey: JUBMGCLQSBMCCO-HGRJAQSUSA-N