D10-p4

Structural Information

Molecular Formula

C₈₃H₁₁₂N₂₀O₂₄S₂

SMILES

C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=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)CC(C)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CCC(=O)O)CCC(=O)O)CCC(=O)N)CC(C)C)CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)C

InChI

InChI=1S/C83H112N20O24S2/c1-40(2)28-56-73(117)89-37-66(107)93-53(22-25-64(84)105)74(118)94-54(23-26-67(108)109)75(119)95-55(24-27-68(110)111)76(120)99-59(31-47-34-87-51-20-14-12-18-49(47)51)80(124)98-58(30-46-16-10-9-11-17-46)78(122)100-60(32-48-35-88-52-21-15-13-19-50(48)52)79(123)97-57(29-41(3)4)77(121)103-62(82(126)92-44(7)71(115)91-42(5)70(85)114)38-128-129-39-63(83(127)101-61(33-69(112)113)81(125)96-56)102-72(116)43(6)90-65(106)36-86-45(8)104/h9-21,34-35,40-44,53-63,87-88H,22-33,36-39H2,1-8H3,(H2,84,105)(H2,85,114)(H,86,104)(H,89,117)(H,90,106)(H,91,115)(H,92,126)(H,93,107)(H,94,118)(H,95,119)(H,96,125)(H,97,123)(H,98,124)(H,99,120)(H,100,122)(H,101,127)(H,102,116)(H,103,121)(H,108,109)(H,110,111)(H,112,113)/t42-,43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-/m0/s1

InChIKey

HAZRCVVNGSSZHD-LJTBSXRYSA-N

Compound name

3-[(4R,7S,10S,13S,16S,19S,22S,25S,31S,34R,37R)-37-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-13-benzyl-19-(2-carboxyethyl)-34-(carboxymethyl)-10,16-bis(1H-indol-3-ylmethyl)-7,31-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-22-yl]propanoic acid

Related CIDs

• CID 16197556