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]-6-[2-(2-dimethylaminoethylamino)-1-hydroxy-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-21-yl]acetic acid

Structural Information

Molecular Formula

C₅₅H₉₇ClN₁₄O₁₈

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

InChI

InChI=1S/C55H97ClN14O18/c1-6-8-9-10-11-12-13-14-15-18-32(72)27-40(74)61-38-30-88-55(87)43(39(73)29-56)68-53(85)44(45(77)54(86)60-25-26-70(4)5)69-46(78)33(7-2)62-52(84)42(31(3)71)67-49(81)36(21-24-59)64-47(79)34(19-16-17-22-57)63-50(82)37(28-41(75)76)66-48(80)35(20-23-58)65-51(38)83/h7,31-32,34-39,42-45,71-73,77H,6,8-30,57-59H2,1-5H3,(H,60,86)(H,61,74)(H,62,84)(H,63,82)(H,64,79)(H,65,83)(H,66,80)(H,67,81)(H,68,85)(H,69,78)(H,75,76)/b33-7+/t31-,32-,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1

InChIKey

QUIIVQOUABRTIN-FYFNMKSUSA-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]-6-[2-[2-(dimethylamino)ethylamino]-1-hydroxy-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-21-yl]acetic acid

Related CIDs

• CID 6475916