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Molecule
Corynoline
CAS: 18797-79-0 · C21H21NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18797-79-0
- Molecular Formula
- C21H21NO5
- Molecular Mass
- 367.40 g/mol
Identifiers
CAS Registry Number
18797-79-0
SMILES
CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4
InChI Key
IQUGPRHKZNCHGC-TYPHKJRUSA-N
InChI
InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1
Names and Synonyms
- Corynoline Common Name
- (+)-Corynoline Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, (5bR,6S,12bR)- Synonym
- Corynoline Synonym
- Chelidonine, 13-methyl- Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine, chelidonine deriv. Synonym
- (5bR,6S,12bR)-5b,6,7,12b,13,14-Hexahydro-5b,13-dimethyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, [5bR-(5bα,6β,12bα)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.40 g/mol | CAS Common Chemistry |
| 367.4010000000001 g/mol | RDKit | |
| 367.401 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Corynoline | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IQUGPRHKZNCHGC-TYPHKJRUSA-N | CAS Common Chemistry |
| Name | (+)-Corynoline | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 2.5054000000000007 | RDKit |
| 2.5054 | RDKit | |
| Molar Refractivity | 96.40080000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 367.141972772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 367.40 g/mol. Edit any field — others recompute live.
