3-[[amino-dichloro-[[3-[decyl(dimethyl)ammonio]propylamino]methyl]-heptahydroxy-hexaoxo-[?]carbonyl]amino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula

C₈₉H₁₁₃Cl₂N₁₁O₁₇

SMILES

CCCCCCCCCC[N+](C)(C)CCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)NC(C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NCCC[N+](C)(C)CCCCCCCCCC)O

InChI

InChI=1S/C89H111Cl2N11O17/c1-7-9-11-13-15-17-19-21-35-101(3,4)37-23-33-93-50-61-67(106)49-60-73(81(61)108)59-43-53(27-29-65(59)104)75-86(113)100-79(89(116)99-78(60)85(112)94-34-24-38-102(5,6)36-22-20-18-16-14-12-10-8-2)80(107)54-28-32-69(63(91)44-54)119-72-47-56-46-71(82(72)109)118-68-31-25-51(39-62(68)90)40-64-83(110)96-76(87(114)98-77(56)88(115)97-75)55-41-57(103)48-58(42-55)117-70-45-52(26-30-66(70)105)74(92)84(111)95-64/h25-32,39,41-49,64,74-80,93,107H,7-24,33-38,40,50,92H2,1-6H3,(H11-2,94,95,96,97,98,99,100,103,104,105,106,108,109,110,111,112,113,114,115,116)/p+2/t64-,74-,75-,76?,77-,78+,79+,80-/m1/s1

InChIKey

FRPPUQKDACQLJF-NWUFZOQSSA-P

Compound name

3-[[(1S,2R,19R,22R,37R,40R,52S)-22-amino-5,15-dichloro-48-[[3-[decyl(dimethyl)azaniumyl]propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carbonyl]amino]propyl-decyl-dimethylazanium

Related CIDs

• CID 16204759