(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)-4-(2-chloro-1-hydroxyethyl)-26-ethylidene-23-(hydroxyethyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxo-14-(2-oxobutyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₃H₉₁ClN₁₂O₁₈

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

InChI

InChI=1S/C53H91ClN12O18/c1-5-8-9-10-11-12-13-14-15-18-31(69)26-39(71)58-37-28-84-53(83)41(38(70)27-54)65-51(80)42(43(72)52(81)82)66-44(73)32(7-3)59-50(79)40(29(4)67)64-47(76)35(21-24-57)61-45(74)33(19-16-17-22-55)60-48(77)36(25-30(68)6-2)63-46(75)34(20-23-56)62-49(37)78/h7,29,31,33-38,40-43,67,69-70,72H,5-6,8-28,55-57H2,1-4H3,(H,58,71)(H,59,79)(H,60,77)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,80)(H,66,73)(H,81,82)/b32-7+/t29-,31-,33-,34+,35-,36-,37-,38+,40-,41-,42-,43?/m0/s1

InChIKey

WYETUJHKWLPXCI-HVXKTWNZSA-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]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-(2-oxobutyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476099