(+)-Epivaldivianine
2'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Also Known As: (+)-Epivaldivianine|( )-Epivaldivianine|3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one|Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-6'-hydroxy-5'-methoxy-1'-methyl-3-(4-((1,2,3,4- tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (7'R-(7'alpha (S*),8'aalpha))-
| Molecular Formula | C37H40N2O6 |
|---|---|
| Molecular Weight | 608.28864 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 608.28864 |
| Monoisotopic Mass | 608.28864 |
| Heavy Atoms | 45 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 98604-30-9 |
|---|---|
| SMILES | CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC |
| InChIKey | KNLTYLHJXZDNJH-UHFFFAOYSA-N |
Product Overview
(+)-Epivaldivianine (CAS 98604-30-9), with molecular formula C37H40N2O6 and molecular weight 608.28864 g/mol. IUPAC: 2'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one.
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