Retrocyclin-2

Structural Information

Molecular Formula

C₇₈H₁₃₇N₃₃O₁₈S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CCCNC(=N)N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](NC2=O)CCCNC(=N)N)[C@@H](C)CC

InChI

InChI=1S/C78H137N33O18S6/c1-9-37(5)55-70(126)106-48-33-132-130-31-46(60(116)95-28-52(112)97-41(18-13-23-89-74(79)80)59(115)94-30-54(114)108-55)104-71(127)57(39(7)11-3)110-69(125)51-36-135-134-35-50(102-63(119)43(100-66(48)122)20-15-25-91-76(83)84)68(124)111-58(40(8)12-4)72(128)105-47-32-131-133-34-49(67(123)101-44(64(120)103-51)21-16-26-92-77(85)86)107-73(129)56(38(6)10-2)109-65(121)45(22-17-27-93-78(87)88)99-62(118)42(19-14-24-90-75(81)82)98-53(113)29-96-61(47)117/h37-51,55-58H,9-36H2,1-8H3,(H,94,115)(H,95,116)(H,96,117)(H,97,112)(H,98,113)(H,99,118)(H,100,122)(H,101,123)(H,102,119)(H,103,120)(H,104,127)(H,105,128)(H,106,126)(H,107,129)(H,108,114)(H,109,121)(H,110,125)(H,111,124)(H4,79,80,89)(H4,81,82,90)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58-/m0/s1

InChIKey

XCKDTDGGBZCSLN-JJQHHYBISA-N

Compound name

1-[3-[(1R,4S,7R,10S,13S,16S,22R,25S,28R,31S,34R,37S,43S,49R,52S)-10,25,37,52-tetrakis[(2S)-butan-2-yl]-4,13,31,43-tetrakis(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxo-56,57,60,61,64,65-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecazatetracyclo[26.26.4.47,22.434,49]hexahexacontan-16-yl]propyl]guanidine

Related CIDs

• CID 16131991