2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-27-[[(3s)-3-hydroxyoctadecanoyl]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

C₅₅H₉₅ClN₁₂O₁₉

SMILES

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

InChI

InChI=1S/C55H95ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-32(70)27-40(72)60-38-30-87-55(86)43(39(71)29-56)67-53(83)44(45(75)54(84)85)68-46(76)33(5-2)61-52(82)42(31(3)69)66-49(79)36(23-26-59)63-47(77)34(21-18-19-24-57)62-50(80)37(28-41(73)74)65-48(78)35(22-25-58)64-51(38)81/h5,31-32,34-39,42-45,69-71,75H,4,6-30,57-59H2,1-3H3,(H,60,72)(H,61,82)(H,62,80)(H,63,77)(H,64,81)(H,65,78)(H,66,79)(H,67,83)(H,68,76)(H,73,74)(H,84,85)/b33-5+/t31-,32-,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1

InChIKey

YKXNJURWVCTDRR-AAXPYSQKSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxyoctadecanoyl]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 16078327
• CID 16078328
• CID 16078329