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Molecule
Chelidonine
CAS: 476-32-4 · C20H19NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 476-32-4
- Molecular Formula
- C20H19NO5
- Molecular Mass
- 353.37 g/mol
Identifiers
CAS Registry Number
476-32-4
SMILES
CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3
InChI Key
GHKISGDRQRSCII-ZOCIIQOWSA-N
InChI
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
Names and Synonyms
- Chelidonine Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- Synonym
- Chelidonine Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, [5bR-(5bα,6β,12bα)]- Synonym
- (5bR,6S,12bS)-5b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol Synonym
- Stylophorine Synonym
- [5bR-(5bα,6β,12bα)]-5b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol Synonym
- Chelidonin Synonym
- (+)-Chelidonine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.37 g/mol | CAS Common Chemistry |
| 353.37400000000014 g/mol | RDKit | |
| 353.374 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chelidonine | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHKISGDRQRSCII-ZOCIIQOWSA-N | CAS Common Chemistry |
| Melting Point | 135.5 °C | CAS Common Chemistry |
| Name | (+)-Chelidonine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.390000000000015 Ų | RDKit |
| 60.39 Ų | RDKit | |
| 60.16 Ų | chempirical lib | |
| LogP | 2.3312999999999997 | RDKit |
| 2.3313 | RDKit | |
| Molar Refractivity | 91.78980000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 353.126322708 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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| 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 = 353.37 g/mol. Edit any field — others recompute live.
