(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,n-dimethylcarbamoyl)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

C₅₃H₉₂ClN₁₃O₁₈

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

InChI

InChI=1S/C53H92ClN13O18/c1-6-8-9-10-11-12-13-14-15-18-30(69)25-38(71)58-36-28-85-53(84)41(37(70)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(7-2)59-50(80)40(29(3)68)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(72)67(4)5)63-46(76)33(20-23-56)62-49(36)79/h7,29-30,32-37,40-43,68-70,73H,6,8-28,55-57H2,1-5H3,(H,58,71)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,82,83)/b31-7+/t29-,30-,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1

InChIKey

GIERPVCNLXPHJY-PRAPKCKPSA-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-(dimethylamino)-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 6476118