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Molecule
(+)-Isoliensinine
CAS: 6817-41-0 · C37H42N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6817-41-0
- Molecular Formula
- C37H42N2O6
- Molecular Mass
- 610.75 g/mol
Identifiers
CAS Registry Number
6817-41-0
SMILES
COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
InChI Key
AJPXZTKPPINUKN-FIRIVFDPSA-N
InChI
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
Names and Synonyms
- (+)-Isoliensinine Common Name
- 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenyl]methyl]-6-methoxy-2-methyl-, (1R)- Synonym
- Isoliensinine Synonym
- 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[[1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenyl]methyl]-6-methoxy-2-methyl-, [R-(R*,R*)]- Synonym
- (1R)-1,2,3,4-Tetrahydro-1-[[4-hydroxy-3-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol Synonym
- Isoliensinin Synonym
- (+)-Isoliensinine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.75 g/mol | CAS Common Chemistry |
| 610.7510000000001 g/mol | RDKit | |
| 610.751 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC=2C=C3C(=CC2OC)CCN(C)C3CC4=CC=C(OC)C=C4)CC5C6=CC(O)=C(OC)C=C6CCN5C | CAS Common Chemistry |
| InChI | InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AJPXZTKPPINUKN-FIRIVFDPSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C | CAS Common Chemistry |
| Name | (+)-Isoliensinine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.86 Ų | RDKit |
| 83.4 Ų | chempirical lib | |
| LogP | 6.459300000000009 | RDKit |
| 6.4593 | RDKit | |
| 6.47 | chempirical lib | |
| Molar Refractivity | 174.38559999999953 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3514 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 610.3042870639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 610.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C37H42N2O6.
