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Molecule
Allocryptopine
CAS: 485-91-6 · C21H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 485-91-6
- Molecular Formula
- C21H23NO5
- Molecular Mass
- 369.42 g/mol
Identifiers
CAS Registry Number
485-91-6
SMILES
COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
InChI Key
HYBRYAPKQCZIAE-UHFFFAOYSA-N
InChI
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
Names and Synonyms
- Allocryptopine Synonym
- [1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- Synonym
- α-Fagarine Synonym
- 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one Synonym
- β-Homochelidonine Synonym
- α-Allocryptopine Synonym
- Thalictrimine Synonym
- Allocryptopine Synonym
- Thalictrimine (C21 alkaloid) Synonym
- α-allo-Cryptopine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.42 g/mol | CAS Common Chemistry |
| 369.41700000000014 g/mol | RDKit | |
| 369.417 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allocryptopine | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=3OCOC3C=C2CCN(C)CC4=C(OC)C(OC)=CC=C4C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYBRYAPKQCZIAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | Allocryptopine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.230000000000004 Ų | RDKit |
| 57.23 Ų | RDKit | |
| 57.0 Ų | chempirical lib | |
| LogP | 2.8458000000000014 | RDKit |
| 2.8458 | RDKit | |
| Molar Refractivity | 100.18350000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 369.157622836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 369.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H23NO5.
