(2r)-2-(8-((3s)-3-hydroxytetradecanoylamino)(1s,4s,8s,14s,17s,20s,23s,11r)-17-(4-aminobutyl)-14-{[n-(2-aminoethyl)carbamoyl]methyl}-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-nonaoxocyclooctacosyl)-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₃H₉₃ClN₁₄O₁₈

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

InChI

InChI=1S/C53H93ClN14O18/c1-4-6-7-8-9-10-11-12-13-16-30(70)25-39(73)60-36-28-86-53(85)41(37(71)27-54)67-51(82)42(43(74)52(83)84)68-44(75)31(5-2)61-50(81)40(29(3)69)66-47(78)34(19-22-57)63-45(76)32(17-14-15-20-55)62-48(79)35(26-38(72)59-24-23-58)65-46(77)33(18-21-56)64-49(36)80/h5,29-30,32-37,40-43,69-71,74H,4,6-28,55-58H2,1-3H3,(H,59,72)(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)/b31-5+/t29-,30-,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1

InChIKey

SHZMEMIHNVQVDB-PERKTGCUSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-(2-aminoethylamino)-2-oxoethyl]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476110