(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)-14-(5-methyl-2-oxohexyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₆H₉₇ClN₁₂O₁₈

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

InChI

InChI=1S/C56H97ClN12O18/c1-6-8-9-10-11-12-13-14-15-18-33(71)28-42(74)61-40-30-87-56(86)44(41(73)29-57)68-54(83)45(46(75)55(84)85)69-47(76)35(7-2)62-53(82)43(32(5)70)67-50(79)38(23-26-60)64-48(77)36(19-16-17-24-58)63-51(80)39(27-34(72)21-20-31(3)4)66-49(78)37(22-25-59)65-52(40)81/h7,31-33,36-41,43-46,70-71,73,75H,6,8-30,58-60H2,1-5H3,(H,61,74)(H,62,82)(H,63,80)(H,64,77)(H,65,81)(H,66,78)(H,67,79)(H,68,83)(H,69,76)(H,84,85)/b35-7+/t32-,33-,36-,37+,38-,39-,40-,41+,43-,44-,45-,46?/m0/s1

InChIKey

XIUODIAJFVQLMF-DHXGORCWSA-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]-21-(5-methyl-2-oxohexyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476104