(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)-14-({n-[4-(dimethylamino)butyl]carbamoyl}methyl)-4-(2-chloro-1-hydroxyethyl)-26-ethylidene-23-(hydroxyethyl)-6-oxa-2,5,9,12,15,18,21,24,27-nonaoxocyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₇H₁₀₁ClN₁₄O₁₈

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

InChI

InChI=1S/C57H101ClN14O18/c1-6-8-9-10-11-12-13-14-15-20-34(74)29-43(77)63-40-32-90-57(89)45(41(75)31-58)70-55(86)46(47(78)56(87)88)71-48(79)35(7-2)64-54(85)44(33(3)73)69-51(82)38(23-26-61)66-49(80)36(21-16-17-24-59)65-52(83)39(30-42(76)62-27-18-19-28-72(4)5)68-50(81)37(22-25-60)67-53(40)84/h7,33-34,36-41,44-47,73-75,78H,6,8-32,59-61H2,1-5H3,(H,62,76)(H,63,77)(H,64,85)(H,65,83)(H,66,80)(H,67,84)(H,68,81)(H,69,82)(H,70,86)(H,71,79)(H,87,88)/b35-7+/t33-,34-,36-,37+,38-,39-,40-,41+,44-,45-,46-,47?/m0/s1

InChIKey

HOERJSIXOYZELP-SJQDVEEZSA-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]-21-[2-[4-(dimethylamino)butylamino]-2-oxoethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-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 6476115