(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)-14-(2-cyclopropyl-2-oxoethyl)-26-ethylidene-23-(hydroxyethyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₄H₉₁ClN₁₂O₁₈

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)C2CC2)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C54H91ClN12O18/c1-4-6-7-8-9-10-11-12-13-16-31(69)25-40(72)59-37-28-85-54(84)42(39(71)27-55)66-52(81)43(44(73)53(82)83)67-45(74)32(5-2)60-51(80)41(29(3)68)65-48(77)35(21-24-58)62-46(75)33(17-14-15-22-56)61-49(78)36(26-38(70)30-18-19-30)64-47(76)34(20-23-57)63-50(37)79/h5,29-31,33-37,39,41-44,68-69,71,73H,4,6-28,56-58H2,1-3H3,(H,59,72)(H,60,80)(H,61,78)(H,62,75)(H,63,79)(H,64,76)(H,65,77)(H,66,81)(H,67,74)(H,82,83)/b32-5+/t29-,31-,33-,34+,35-,36-,37-,39+,41-,42-,43-,44?/m0/s1

InChIKey

JMTXUISAIDETGQ-CGVQMTMFSA-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-cyclopropyl-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 6476101