Analyte Name

2,2'-Bisnalmefene

CAS Number

176220-84-1

Molecular Formula

C42 H48 N2 O6

Molecular Weight

676.84

Accurate Mass

676.3512

SMILES

Oc1c2O[C@H]3C(=C)CC[C@@]4(O)[C@H]5Cc(cc1c6cc7C[C@H]8N(CC9CC9)CC[C@@]%10%11[C@@H](Oc(c6O)c7%10)C(=C)CC[C@@]8%11O)c2[C@@]34CCN5CC%12CC%12

InChI

InChI=1S/C42H48N2O6/c1-21-7-9-41(47)29-17-25-15-27(33(45)35-31(25)39(41,37(21)49-35)11-13-43(29)19-23-3-4-23)28-16-26-18-30-42(48)10-8-22(2)38-40(42,32(26)36(50-38)34(28)46)12-14-44(30)20-24-5-6-24/h15-16,23-24,29-30,37-38,45-48H,1-14,17-20H2/t29-,30-,37+,38+,39+,40+,41-,42-/m1/s1

IUPAC

(4R,4aS,7aS,12bS)-10-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-10-yl]-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Country of Origin

CANADA

Product Format

Single Solution

Matrix

Methanol