(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-[2-(dimethylamino)ethyl]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

C₅₅H₉₇ClN₁₄O₁₈

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

InChI

InChI=1S/C55H97ClN14O18/c1-6-8-9-10-11-12-13-14-15-18-32(72)27-41(75)61-38-30-88-55(87)43(39(73)29-56)68-53(84)44(45(76)54(85)86)69-46(77)33(7-2)62-52(83)42(31(3)71)67-49(80)36(21-24-59)64-47(78)34(19-16-17-22-57)63-50(81)37(28-40(74)60-25-26-70(4)5)66-48(79)35(20-23-58)65-51(38)82/h7,31-32,34-39,42-45,71-73,76H,6,8-30,57-59H2,1-5H3,(H,60,74)(H,61,75)(H,62,83)(H,63,81)(H,64,78)(H,65,82)(H,66,79)(H,67,80)(H,68,84)(H,69,77)(H,85,86)/b33-7+/t31-,32-,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1

InChIKey

QOTRTJORAKXSEY-FYFNMKSUSA-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-[2-(dimethylamino)ethylamino]-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 6476111