(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-oxodecyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₉H₁₀₃ClN₁₂O₁₈

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

InChI

InChI=1S/C59H103ClN12O18/c1-5-8-10-12-14-15-16-18-20-24-37(75)32-45(77)64-43-34-90-59(89)47(44(76)33-60)71-57(86)48(49(78)58(87)88)72-50(79)38(7-3)65-56(85)46(35(4)73)70-53(82)41(27-30-63)67-51(80)39(25-21-22-28-61)66-54(83)42(31-36(74)23-19-17-13-11-9-6-2)69-52(81)40(26-29-62)68-55(43)84/h7,35,37,39-44,46-49,73,75-76,78H,5-6,8-34,61-63H2,1-4H3,(H,64,77)(H,65,85)(H,66,83)(H,67,80)(H,68,84)(H,69,81)(H,70,82)(H,71,86)(H,72,79)(H,87,88)/b38-7+/t35-,37-,39-,40+,41-,42-,43-,44+,46-,47-,48-,49?/m0/s1

InChIKey

JDMAQHXDVICESA-YAAGYNLFSA-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-oxodecyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476107