(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-oxooctyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₇H₉₉ClN₁₂O₁₈

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

InChI

InChI=1S/C57H99ClN12O18/c1-5-8-10-12-13-14-15-16-18-22-35(73)30-43(75)62-41-32-88-57(87)45(42(74)31-58)69-55(84)46(47(76)56(85)86)70-48(77)36(7-3)63-54(83)44(33(4)71)68-51(80)39(25-28-61)65-49(78)37(23-19-20-26-59)64-52(81)40(29-34(72)21-17-11-9-6-2)67-50(79)38(24-27-60)66-53(41)82/h7,33,35,37-42,44-47,71,73-74,76H,5-6,8-32,59-61H2,1-4H3,(H,62,75)(H,63,83)(H,64,81)(H,65,78)(H,66,82)(H,67,79)(H,68,80)(H,69,84)(H,70,77)(H,85,86)/b36-7+/t33-,35-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47?/m0/s1

InChIKey

LOSADEHRAMXVDS-RCJCPSGCSA-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-oxooctyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476105