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Molecule
NSC 72115
CAS: 6474-90-4 · C21H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6474-90-4
- Molecular Formula
- C21H24N2O3
- Molecular Mass
- 352.43 g/mol
Identifiers
CAS Registry Number
6474-90-4
SMILES
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChI Key
GRTOGORTSDXSFK-DLLGKBFGSA-N
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Names and Synonyms
- NSC 72115 Synonym
- Tetrahydroalstonine Synonym
- Tetrahydroalstonine Synonym
- Alstonine, 3,4,5,6-tetrahydro-, (3α)- Synonym
- (-)-Tetrahydroalstonine Synonym
- Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19α,20α)- Synonym
- Alstonine, 3,4,5,6-tetrahydro- Synonym
- (3α)-3,4,5,6-Tetrahydroalstonine Synonym
- 4H-Indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bS,14aS)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.43 g/mol | CAS Common Chemistry |
| 352.434 g/mol | RDKit | |
| 353.442 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=COC(C)C2CN3CCC=4C=5C=CC=CC5NC4C3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GRTOGORTSDXSFK-DLLGKBFGSA-N | CAS Common Chemistry |
| Melting Point | 230-231 °C | CAS Common Chemistry |
| Name | Tetrahydroalstonine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.56 Ų | RDKit |
| 50.54 Ų | chempirical lib | |
| LogP | 3.1788000000000016 | RDKit |
| 3.1788 | RDKit | |
| Molar Refractivity | 98.55970000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 352.178692628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 352.43 g/mol. Edit any field — others recompute live.
