IUPAC name
(1R,2S)-6,7,8-trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}butanoyl)oxy]propyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
SMILES
[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC
Compound class
Musculo-Skeletal System; Muscle Relaxants; Muscle Relaxants, Peripherally Acting Agents;
Therapeutic area
Used to provide skeletal muscle relaxation as an adjunct to general anesthesia, for endotracheal intubation or to facilitate mechanical ventilation.
Common name
Doxacurium chloride
IUPAC name
(1R,2S)-6,7,8-trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}butanoyl)oxy]propyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
SMILES
[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC
INCHI
InChI=1S/C56H78N2O16.2ClH/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;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;
FORMULA
C56H78Cl2N2O16
Common name
Doxacurium chloride
IUPAC name
(1R,2S)-6,7,8-trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}butanoyl)oxy]propyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
Molecular weight
1035.222
clogP
5.100
clogS
-15.076
HBond Acceptor
16
HBond Donor
0
Total Polar Surface Area
163.36
Number of Rings
6
Rotatable Bond
29
