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Molecule
Acetylcorynoline
CAS: 18797-80-3 · C23H23NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18797-80-3
- Molecular Formula
- C23H23NO6
- Molecular Mass
- 409.44 g/mol
Identifiers
CAS Registry Number
18797-80-3
SMILES
CC(=O)O[C@H]1Cc2cc3c(cc2[C@H]2N(C)Cc4c(ccc5c4OCO5)[C@@]12C)OCO3
InChI Key
PUHCFWFODBLSAP-WWNPGLIZSA-N
InChI
InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1
Names and Synonyms
- Acetylcorynoline Common Name
- [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-, 6-acetate, (5bR,6S,12bR)- Synonym
- Corynoline, acetate (ester) Synonym
- Chelidonine, 13-methyl-, acetate (ester) 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-, acetate (ester), (5bR,6S,12bR)- Synonym
- [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine, chelidonine deriv. Synonym
- Acetylcorynoline Synonym
- Corynoline acetate Synonym
- O-Acetylcorynoline Synonym
- (+)-Corynoline acetate 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-, acetate (ester), [5bR-(5bα,6β,12bα)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.44 g/mol | CAS Common Chemistry |
| 409.4380000000003 g/mol | RDKit | |
| 409.438 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylcorynoline | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUHCFWFODBLSAP-WWNPGLIZSA-N | CAS Common Chemistry |
| Name | Acetylcorynoline | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.46000000000001 Ų | RDKit |
| 66.46 Ų | RDKit | |
| 66.23 Ų | chempirical lib | |
| LogP | 3.076200000000002 | RDKit |
| 3.0762 | RDKit | |
| 3.21 | chempirical lib | |
| Molar Refractivity | 105.94800000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 409.15253745599995 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 = 409.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H23NO6.
