(2r)-2-[8-((3s)-3-hydroxytetradecanoylamino)(1s,4s,8s,14s,17s,20s,23s,11r)-17-(4-aminobutyl)-3,10,13,16,19,22,25,28-octaaza-11,20-bis(2-aminoethyl)-14-({n-[6-(dimethylamino)hexyl]carbamoyl}methyl)-4-(2-chloro-1-hydroxyethyl)-26-ethylidene-23-(hydroxyethyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₉H₁₀₅ClN₁₄O₁₈

SMILES

CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)NCCCCCCN(C)C)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C59H105ClN14O18/c1-6-8-9-10-11-12-13-14-17-22-36(76)31-45(79)65-42-34-92-59(91)47(43(77)33-60)72-57(88)48(49(80)58(89)90)73-50(81)37(7-2)66-56(87)46(35(3)75)71-53(84)40(25-28-63)68-51(82)38(23-18-19-26-61)67-54(85)41(70-52(83)39(24-27-62)69-55(42)86)32-44(78)64-29-20-15-16-21-30-74(4)5/h7,35-36,38-43,46-49,75-77,80H,6,8-34,61-63H2,1-5H3,(H,64,78)(H,65,79)(H,66,87)(H,67,85)(H,68,82)(H,69,86)(H,70,83)(H,71,84)(H,72,88)(H,73,81)(H,89,90)/b37-7+/t35-,36-,38-,39+,40-,41-,42-,43+,46-,47-,48-,49?/m0/s1

InChIKey

GQESQQZTLGMPLR-UEAZEPCPSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-21-[2-[6-(dimethylamino)hexylamino]-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476116