(+)-Epivaldivianine
Basic information
- CAS
98604-30-9- Standard SMILES
COc1cc2c(cc1OC)C(Cc1ccc(OC3=CC4(C=CC3=O)CC3c5c(cc(OC)c(O)c54)CCN3C)cc1)N(C)CC2- InChIKey
KNLTYLHJXZDNJH-UHFFFAOYSA-N- Molecular formula
- C37H40N2O6
- Average molar mass
- 608.7 g/mol
- Monoisotopic mass
- 608.288637
Names & identifiers
- Preferred name
- (+)-Epivaldivianine
- 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
Names & synonyms
98604-30-9(+)-EpivaldivianineDTXSID409131653-{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-oneSpiro(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))-
Database identifiers
- CAS
98604-30-9- PubChem CID
- 180732
- DTXSID
DTXSID40913165
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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