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Molecule
Daurisoline
CAS: 70553-76-3 · C37H42N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70553-76-3
- Molecular Formula
- C37H42N2O6
- Molecular Mass
- 610.75 g/mol
Identifiers
CAS Registry Number
70553-76-3
SMILES
COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2
InChI Key
BURJAQFYNVMZDV-FIRIVFDPSA-N
InChI
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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
- Daurisoline Common Name
- 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-, (1R)- Synonym
- 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-, [R-(R*,R*)]- Synonym
- (1R)-1,2,3,4-Tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol Synonym
- Daurisoline Synonym
- O7-Demethyldauricine Synonym
- (-)-Daurisoline Synonym
- (R,R)-Daurisoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.75 g/mol | CAS Common Chemistry |
| 610.7510000000002 g/mol | RDKit | |
| 610.751 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC2=CC=C(C=C2)CC3C4=CC(OC)=C(OC)C=C4CCN3C)CC5C6=CC(O)=C(OC)C=C6CCN5C | CAS Common Chemistry |
| InChI | InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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=BURJAQFYNVMZDV-FIRIVFDPSA-N | CAS Common Chemistry |
| Name | Daurisoline | 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 | 6.459300000000008 | RDKit |
| 6.4593 | RDKit | |
| 6.47 | chempirical lib | |
| Molar Refractivity | 174.3855999999995 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
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
20
0 ppm
| 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.
