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Molecule
Luteanine (aporphine)
CAS: 475-67-2 · C20H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475-67-2
- Molecular Formula
- C20H23NO4
- Molecular Mass
- 341.41 g/mol
Identifiers
CAS Registry Number
475-67-2
SMILES
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChI Key
QELDJEKNFOQJOY-ZDUSSCGKSA-N
InChI
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
Names and Synonyms
- Luteanine (aporphine) Synonym
- (S)-(+)-Isocorydine Synonym
- (+)-Isocorydine Synonym
- (+)-Isocorydine Synonym
- 4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (6aS)- Synonym
- Isocorydine Synonym
- 6aα-Aporphin-11-ol, 1,2,10-trimethoxy- Synonym
- 4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)- Synonym
- (6aS)-5,6,6a,7-Tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-11-ol Synonym
- Luteanine Synonym
- d-Isocorydine Synonym
- L-(+)-Isocorydine Synonym
- (+)-(S)-Isocorydine Synonym
- Luteanin Synonym
- NSC 32979 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | (+)-Isocorydine | CAS Common Chemistry |
| Molecular Mass | 341.41 g/mol | CAS Common Chemistry |
| 341.40700000000015 g/mol | RDKit | |
| 341.407 g/mol | RDKit | |
| Canonical SMILES | OC=1C(OC)=CC=C2C1C=3C(OC)=C(OC)C=C4C3C(N(C)CC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QELDJEKNFOQJOY-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.160000000000004 Ų | RDKit |
| 51.16 Ų | RDKit | |
| 50.93 Ų | chempirical lib | |
| LogP | 3.1701000000000015 | RDKit |
| 3.1701 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 95.97780000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 341.16270821600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 341.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H23NO4.
