2,2'-Biscodeine (1mg/ml in Acetonitrile)

Analyte Name

Dimethyl Pseudomorphine

CAS Number

121395-47-9

Molecular Formula

C36 H40 N2 O6

Molecular Weight

596.71

Measured Value

1 mg/mL

Accurate Mass

596.2886

SMILES

COc1c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc(cc1c6cc7C[C@@H]8[C@@H]9C=C[C@H](O)[C@@H]%10Oc(c6OC)c7[C@]9%10CCN8C)c2[C@@]34CCN5C

InChI

InChI=1S/C36H40N2O6/c1-37-11-9-35-21-5-7-25(39)33(35)43-31-27(35)17(15-23(21)37)13-19(29(31)41-3)20-14-18-16-24-22-6-8-26(40)34-36(22,10-12-38(24)2)28(18)32(44-34)30(20)42-4/h5-8,13-14,21-26,33-34,39-40H,9-12,15-16H2,1-4H3/t21-,22-,23+,24+,25-,26-,33-,34-,35-,36-/m0/s1

IUPAC

(4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-10-yl]-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol

Country of Origin

CANADA

Product Format

Single Solution

Matrix

Acetonitrile