(3s)-4-[[(3s,4r,7s,13s,16r,22s,28s,31s,34r)-16-[(1r)-1-aminoethyl]-31-[(1s)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(z)-10-methyldodec-3-enoyl]amino]-4-oxobutanoic acid

Structural Information

Molecular Formula

C₅₈H₉₁N₁₃O₂₀

SMILES

CCC(C)CCCCC/C=C\CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3C1=O)[C@H](C)C(=O)O)CC(=O)O)CC(=O)O)[C@@H](C)N)C(C)C)C

InChI

InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)69-48-33(7)62-52(84)38-20-17-23-71(38)56(88)45(29(2)3)67-55(87)47(32(6)59)66-41(74)28-61-49(81)34(24-42(75)76)64-40(73)27-60-50(82)35(25-43(77)78)65-54(86)46(31(5)58(90)91)68-53(85)37-19-15-16-22-70(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,85)(H,69,83)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12-/t30?,31-,32+,33+,34-,35-,36-,37+,38-,45-,46-,47+,48-/m0/s1

InChIKey

WAFOSUDOWLQGBG-NUZIGYSUSA-N

Compound name

(3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-10-methyldodec-3-enoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 132285174