(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-[7-(dimethylamino)heptyl]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

C₆₀H₁₀₇ClN₁₄O₁₈

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)NCCCCCCCN(C)C)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C60H107ClN14O18/c1-6-8-9-10-11-12-13-15-18-23-37(77)32-46(80)66-43-35-93-60(92)48(44(78)34-61)73-58(89)49(50(81)59(90)91)74-51(82)38(7-2)67-57(88)47(36(3)76)72-54(85)41(26-29-64)69-52(83)39(24-19-20-27-62)68-55(86)42(71-53(84)40(25-28-63)70-56(43)87)33-45(79)65-30-21-16-14-17-22-31-75(4)5/h7,36-37,39-44,47-50,76-78,81H,6,8-35,62-64H2,1-5H3,(H,65,79)(H,66,80)(H,67,88)(H,68,86)(H,69,83)(H,70,87)(H,71,84)(H,72,85)(H,73,89)(H,74,82)(H,90,91)/b38-7+/t36-,37-,39-,40+,41-,42-,43-,44+,47-,48-,49-,50?/m0/s1

InChIKey

YDUVVUICOZBJQW-RMKDQHLISA-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-[7-(dimethylamino)heptylamino]-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 6476117