(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-oxoethyl)cyclooctacosyl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₁H₈₇ClN₁₂O₁₈

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

InChI

InChI=1S/C51H87ClN12O18/c1-4-6-7-8-9-10-11-12-13-16-29(67)25-37(69)56-35-27-82-51(81)39(36(68)26-52)63-49(78)40(41(70)50(79)80)64-42(71)30(5-2)57-48(77)38(28(3)66)62-46(75)33(19-23-55)59-43(72)31(17-14-15-21-53)58-45(74)34(20-24-65)61-44(73)32(18-22-54)60-47(35)76/h5,24,28-29,31-36,38-41,66-68,70H,4,6-23,25-27,53-55H2,1-3H3,(H,56,69)(H,57,77)(H,58,74)(H,59,72)(H,60,76)(H,61,73)(H,62,75)(H,63,78)(H,64,71)(H,79,80)/b30-5+/t28-,29-,31-,32+,33-,34-,35-,36+,38-,39-,40-,41?/m0/s1

InChIKey

LSSBJZMWSFIBCP-GIZRCFLFSA-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-oxoethyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476097