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Molecule
Cephaeline
CAS: 483-17-0 · C28H38N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 483-17-0
- Molecular Formula
- C28H38N2O4
- Molecular Mass
- 466.62 g/mol
Identifiers
CAS Registry Number
483-17-0
SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21
InChI Key
DTGZHCFJNDAHEN-OZEXIGSWSA-N
InChI
InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
Names and Synonyms
- Cephaeline Synonym
- 6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, (1R)- Synonym
- Cephaeline Synonym
- Emetan-6′-ol, 7′,10,11-trimethoxy- Synonym
- (1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-6-isoquinolinol Synonym
- Desmethylemetine Synonym
- (-)-Cephaeline Synonym
- 7′,10,11-Trimethoxyemetan-6′-ol Synonym
- Dihydropsychotrine Synonym
- Cepheline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.62 g/mol | CAS Common Chemistry |
| 466.6220000000003 g/mol | RDKit | |
| 466.622 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cephaeline | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC | CAS Common Chemistry |
| InChI | InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DTGZHCFJNDAHEN-OZEXIGSWSA-N | CAS Common Chemistry |
| Melting Point | 115.5 °C | CAS Common Chemistry |
| Name | (-)-Cephaeline | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.19000000000001 Ų | RDKit |
| 63.19 Ų | RDKit | |
| 62.96 Ų | chempirical lib | |
| LogP | 4.640400000000005 | RDKit |
| 4.6404 | RDKit | |
| Molar Refractivity | 133.17550000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 466.283157696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 466.62 g/mol. Edit any field — others recompute live.
