Cis-Cis-Atracurium-3-oxopropoxy-d6 Dibesylate

Analyte Name

Cis-Cis-Atracurium-3-oxopropoxy-d6 Dibesylate

Molecular Formula

C68H80D6N2O20S2

Molecular Weight

1321.59

Accurate Mass

1320.56

SMILES

O=S(C1=CC=CC=C1)([O-])=O.O=S(C2=CC=CC=C2)([O-])=O.O=C(OCCC(OCCCCCOC(CC[N@@+]3([C@@]([2H])([2H])[2H])CCC(C=C(OC)C(OC)=C4)=C4[C@H]3CC5=CC(OC)=C(OC)C=C5)=O)=O)CC[N@@+]6([C@@]([2H])([2H])[2H])CCC7=CC(OC)=C(OC)C=C7[C@H]6CC8=CC=C(OC)C(OC)=C8

InChI

InChI=1S/C56H76N2O14.2C6H6O3S/c1-57(23-18-40-34-50(66-7)52(68-9)36-42(40)44(57)30-38-14-16-46(62-3)48(32-38)64-5)25-20-54(59)70-27-12-11-13-28-71-56(61)22-29-72-55(60)21-26-58(2)24-19-41-35-51(67-8)53(69-10)37-43(41)45(58)31-39-15-17-47(63-4)49(33-39)65-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,32-37,44-45H,11-13,18-31H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t44-,45-,57?,58?;;/m1../s1/i1D3,2D3;;

IUPAC

(1R,2R)-1-(3,4-dimethoxybenzyl)-2-(3-(3-((5-((3-((1R,2R)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-(methyl-d3)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl)oxy)pentyl)oxy)-3-oxopropoxy)-3-oxopropyl)-6,7-dimethoxy-2-(methyl-d3)-1,2,3,4-tetrahydroisoquinolin-2-ium benzenesulfonate

Unlabelled CAS Number

64228-79-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat