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Molecule
Dauricine
CAS: 524-17-4 · C38H44N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 524-17-4
- Molecular Formula
- C38H44N2O6
- Molecular Mass
- 624.78 g/mol
Identifiers
CAS Registry Number
524-17-4
SMILES
COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
InChI Key
AQASRZOCERRGBL-ROJLCIKYSA-N
InChI
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
Names and Synonyms
- Dauricine Common Name
- Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]- Synonym
- Dauricine Synonym
- Phenol, 4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-2-[4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-, [R-(R*,R*)]- Synonym
- 4-[[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenol Synonym
- NSC 36413 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.78 g/mol | CAS Common Chemistry |
| 624.7780000000002 g/mol | RDKit | |
| 624.778 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dauricine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC2=CC=C(C=C2)CC3C4=CC(OC)=C(OC)C=C4CCN3C)CC5C6=CC(OC)=C(OC)C=C6CCN5C | CAS Common Chemistry |
| InChI | InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AQASRZOCERRGBL-ROJLCIKYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | Dauricine | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 72.86 Ų | RDKit |
| 72.4 Ų | chempirical lib | |
| LogP | 6.7623000000000095 | RDKit |
| 6.7623 | RDKit | |
| 6.86 | chempirical lib | |
| Molar Refractivity | 179.27279999999945 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 624.3199371279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 624.78 g/mol. Edit any field — others recompute live.
