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Molecule
(-)-Mitragynine
CAS: 4098-40-2 · C23H30N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4098-40-2
- Molecular Formula
- C23H30N2O4
- Molecular Mass
- 398.50 g/mol
Identifiers
CAS Registry Number
4098-40-2
SMILES
CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=COC)C(=O)OC
InChI Key
LELBFTMXCIIKKX-QVRQZEMUSA-N
InChI
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
Names and Synonyms
- (-)-Mitragynine Common Name
- Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-α-(methoxymethylene)-, methyl ester, (αE,2S,3S,12bS)- Synonym
- Mitragynine Synonym
- Corynan-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (16E,20β)- Synonym
- Corynantheidine, 9-methoxy- Synonym
- 9-Methoxycorynantheidine Synonym
- Mitragynin Synonym
- (-)-Mitragynine Synonym
- Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-α-(methoxymethylene)-, methyl ester, [2S-[2α(E),3α,12bβ]]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.50 g/mol | CAS Common Chemistry |
| 398.5030000000002 g/mol | RDKit | |
| 398.503 g/mol | RDKit | |
| 399.511 g/mol | chempirical lib | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=COC)C1CC2C=3NC=4C=CC=C(OC)C4C3CCN2CC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LELBFTMXCIIKKX-QVRQZEMUSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | (-)-Mitragynine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.790000000000006 Ų | RDKit |
| 63.79 Ų | RDKit | |
| 59.77 Ų | chempirical lib | |
| LogP | 3.8251000000000026 | RDKit |
| 3.8251 | RDKit | |
| Molar Refractivity | 111.86470000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 398.2205574399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 398.50 g/mol. Edit any field — others recompute live.
