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CHEBI:59818 - meso-doxacurium

ChEBI IDCHEBI:59818
ChEBI Namemeso-doxacurium
Stars
ASCII Namemeso-doxacurium
DefinitionThe (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings.
Last Modified9 November 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC56H78N2O16
Net Charge+2
Average Mass1035.238
Monoisotopic Mass1034.53404
SMILESCOc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+
InChIKeyGBLRQXKSCRCLBZ-IYQFLEDGSA-N
ChEBI Ontology
Outgoing Relation(s)
meso-doxacurium (CHEBI:59818) is a diester (CHEBI:51307)
meso-doxacurium (CHEBI:59818) is a quaternary ammonium ion (CHEBI:35267)
meso-doxacurium (CHEBI:59818) is a succinate ester (CHEBI:36181)
Incoming Relation(s)
doxacurium (CHEBI:4706) has part meso-doxacurium (CHEBI:59818)
IUPAC Name 
(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]
Synonym  Source
(1R,2S,1'S,2'R)-doxacuriumChEBI