[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[3-[1-(4-oxidanylbutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]prop-1-en-2-yloxymethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-[1-(4-oxidanylbutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]ethanoate

Systemtic Name: [(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[3-[1-(4-oxidanylbutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]prop-1-en-2-yloxymethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-[1-(4-oxidanylbutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]ethanoate Openeye Name: [(1R,3aS,5aR,5bR,9S,11aR)-3a-[1-[[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]vinyloxymethyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]acetate CAS Name: 2-[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]acetic acid [(1R,3aS,5aR,5bR,9S,11aR)-3a-[3-[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]prop-1-en-2-yloxymethyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] ester IUPAC Name: [(1R,3aS,5aR,5bR,9S,11aR)-3a-[3-[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]prop-1-en-2-yloxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]acetate Traditional Name: 2-[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]acetic acid [(1R,3aS,5aR,5bR,9S,11aR)-3a-[1-[[1-(4-hydroxybutyl)-1,4-diazoniabicyclo[2.2.2]octan-4-yl]methyl]vinyloxymethyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] ester Formula: C55H96N4O5+4 MolecularWeight: 893.37454

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C[N+]67CC[N+](CC6)(CC7)CCCCO)C)COC(=C)C[N+]89CC[N+](CC8)(CC9)CCCCO

Isomeric SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C[N+]67CC[N+](CC6)(CC7)CCCCO)C)COC(=C)C[N+]89CC[N+](CC8)(CC9)CCCCO

InChI

InChI=1S/C55H96N4O5/c1-42(2)44-15-20-55(41-63-43(3)39-58-31-25-56(26-32-58,27-33-58)23-9-11-37-60)22-21-53(7)45(50(44)55)13-14-47-52(6)18-17-48(51(4,5)46(52)16-19-54(47,53)8)64-49(62)40-59-34-28-57(29-35-59,30-36-59)24-10-12-38-61/h44-48,50,60-61H,1,3,9-41H2,2,4-8H3/q+4/t44-,45?,46?,47?,48-,50?,52-,53+,54+,55+,56?,57?,58?,59?/m0/s1