(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-oxohexyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₅H₉₅ClN₁₂O₁₈

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

InChI

InChI=1S/C55H95ClN12O18/c1-5-8-10-11-12-13-14-15-16-20-33(71)28-41(73)60-39-30-86-55(85)43(40(72)29-56)67-53(82)44(45(74)54(83)84)68-46(75)34(7-3)61-52(81)42(31(4)69)66-49(78)37(23-26-59)63-47(76)35(21-17-18-24-57)62-50(79)38(27-32(70)19-9-6-2)65-48(77)36(22-25-58)64-51(39)80/h7,31,33,35-40,42-45,69,71-72,74H,5-6,8-30,57-59H2,1-4H3,(H,60,73)(H,61,81)(H,62,79)(H,63,76)(H,64,80)(H,65,77)(H,66,78)(H,67,82)(H,68,75)(H,83,84)/b34-7+/t31-,33-,35-,36+,37-,38-,39-,40+,42-,43-,44-,45?/m0/s1

InChIKey

VMGPUEXXESPTPA-FCSNRKFWSA-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-oxohexyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476102