(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-oxododecyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₆₁H₁₀₇ClN₁₂O₁₈

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

InChI

InChI=1S/C61H107ClN12O18/c1-5-8-10-12-14-16-18-20-22-26-39(77)34-47(79)66-45-36-92-61(91)49(46(78)35-62)73-59(88)50(51(80)60(89)90)74-52(81)40(7-3)67-58(87)48(37(4)75)72-55(84)43(29-32-65)69-53(82)41(27-23-24-30-63)68-56(85)44(71-54(83)42(28-31-64)70-57(45)86)33-38(76)25-21-19-17-15-13-11-9-6-2/h7,37,39,41-46,48-51,75,77-78,80H,5-6,8-36,63-65H2,1-4H3,(H,66,79)(H,67,87)(H,68,85)(H,69,82)(H,70,86)(H,71,83)(H,72,84)(H,73,88)(H,74,81)(H,89,90)/b40-7+/t37-,39-,41-,42+,43-,44-,45-,46+,48-,49-,50-,51?/m0/s1

InChIKey

GEXOTZNFVWDACO-JKCCSNJPSA-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-oxododecyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476109