3-[[[(2s,3r,4r,5s,6s)-3-amino-6-[3-(dimethylamino)propylcarbamoyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-dichloro-[3-(dimethylamino)propylcarbamoyl]-hexahydroxy-(methylamino)-hexaoxo-[?]yl]methylamino]propyl-decyl-dimethyl-ammonium

Structural Information

Molecular Formula

C₉₁H₁₁₅Cl₂N₁₄O₂₁

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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)NCCCN(C)C)O)O)N)OC8=CC=C(C[C@@H]9C(=O)N[C@@H](C4=C(C(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N9)NC)O)O)Cl)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C8)Cl)O)C(=O)NCCCN(C)C)O

InChI

InChI=1S/C91H114Cl2N14O21/c1-9-10-11-12-13-14-15-16-35-107(7,8)36-19-30-96-46-57-62(110)45-55-68(78(57)113)54-38-48(22-27-60(54)108)72-86(119)104-76(89(122)103-74(55)84(117)97-31-17-33-105(3)4)77(112)50-24-29-64(58(92)39-50)126-67-42-51-41-66(81(67)127-91-70(94)79(114)80(115)82(128-91)90(123)98-32-18-34-106(5)6)124-52-25-20-47(21-26-52)37-59-83(116)102-75(88(121)101-73(51)87(120)100-72)56-43-53(44-63(111)69(56)93)125-65-40-49(23-28-61(65)109)71(95-2)85(118)99-59/h20-29,38-45,59,70-77,79-80,82,91,95-96,112,114-115H,9-19,30-37,46,94H2,1-8H3,(H12-,97,98,99,100,101,102,103,104,108,109,110,111,113,116,117,118,119,120,121,122,123)/p+1/t59-,70-,71-,72-,73-,74+,75+,76+,77-,79-,80+,82+,91-/m1/s1

InChIKey

ILTIOGIPQYXYFG-DKEKVZIASA-O

Compound name

3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-amino-6-[3-(dimethylamino)propylcarbamoyl]-4,5-dihydroxyoxan-2-yl]oxy-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,65-henicosaen-48-yl]methylamino]propyl-decyl-dimethylazanium

Related CIDs

• CID 16133714