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Molecule
Tabersonine
CAS: 4429-63-4 · C21H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4429-63-4
- Molecular Formula
- C21H24N2O2
- Molecular Mass
- 336.44 g/mol
Identifiers
CAS Registry Number
4429-63-4
SMILES
CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
InChI Key
FNGGIPWAZSFKCN-ACRUOGEOSA-N
InChI
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1
Names and Synonyms
- Tabersonine Common Name
- Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5α,12R,19α)- Synonym
- Tabersonine Synonym
- Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5α,12β,19α)- Synonym
- 1H-Indolizino[8,1-cd]carbazole-5-carboxylic acid, 3a-ethyl-3a,4,6,11,12,13a-hexahydro-, methyl ester Synonym
- 1H-Indolizino[8,1-cd]carbazole, aspidospermidine-3-carboxylic acid deriv. Synonym
- (-)-Tabersonine Synonym
- Tabersonin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.44 g/mol | CAS Common Chemistry |
| 336.43500000000006 g/mol | RDKit | |
| 336.435 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tabersonine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=C2NC=3C=CC=CC3C24CCN5CC=CC(C1)(CC)C54 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNGGIPWAZSFKCN-ACRUOGEOSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | Tabersonine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| 41.34 Ų | chempirical lib | |
| LogP | 3.2212000000000014 | RDKit |
| 3.2212 | RDKit | |
| Molar Refractivity | 97.24370000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 336.183778008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 336.44 g/mol. Edit any field — others recompute live.
