2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-21-[2-(cyclopropylamino)-2-oxo-ethyl]-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-hydroxy-acetic acid

Structural Information

Molecular Formula

C₅₄H₉₂ClN₁₃O₁₈

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)NC2CC2)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C54H92ClN13O18/c1-4-6-7-8-9-10-11-12-13-16-31(70)25-39(72)60-37-28-86-54(85)42(38(71)27-55)67-52(82)43(44(74)53(83)84)68-45(75)32(5-2)61-51(81)41(29(3)69)66-48(78)35(21-24-58)63-46(76)33(17-14-15-22-56)62-49(79)36(26-40(73)59-30-18-19-30)65-47(77)34(20-23-57)64-50(37)80/h5,29-31,33-38,41-44,69-71,74H,4,6-28,56-58H2,1-3H3,(H,59,73)(H,60,72)(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)/b32-5+/t29-,31-,33-,34+,35-,36-,37-,38+,41-,42-,43-,44?/m0/s1

InChIKey

TXIOVTPLHCUNBI-VLSVKHMTSA-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-(cyclopropylamino)-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 6481162