(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-oxoundecyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₆₀H₁₀₅ClN₁₂O₁₈

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

InChI

InChI=1S/C60H105ClN12O18/c1-5-8-10-12-14-15-17-19-21-25-38(76)33-46(78)65-44-35-91-60(90)48(45(77)34-61)72-58(87)49(50(79)59(88)89)73-51(80)39(7-3)66-57(86)47(36(4)74)71-54(83)42(28-31-64)68-52(81)40(26-22-23-29-62)67-55(84)43(70-53(82)41(27-30-63)69-56(44)85)32-37(75)24-20-18-16-13-11-9-6-2/h7,36,38,40-45,47-50,74,76-77,79H,5-6,8-35,62-64H2,1-4H3,(H,65,78)(H,66,86)(H,67,84)(H,68,81)(H,69,85)(H,70,82)(H,71,83)(H,72,87)(H,73,80)(H,88,89)/b39-7+/t36-,38-,40-,41+,42-,43-,44-,45+,47-,48-,49-,50?/m0/s1

InChIKey

CPFYDGJPLNDJHE-DPQZRJDTSA-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-oxoundecyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476108