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Molecule
Catharanthine
CAS: 2468-21-5 · C21H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2468-21-5
- Molecular Formula
- C21H24N2O2
- Molecular Mass
- 336.44 g/mol
Identifiers
CAS Registry Number
2468-21-5
SMILES
CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChI Key
CMKFQVZJOWHHDV-NQZBTDCJSA-N
InChI
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
Names and Synonyms
- Catharanthine Synonym
- Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2α,5β,6α,18β)- Synonym
- Catharanthine Synonym
- 6,9-Methano-5H-pyrido[1′,2′:1,2]azepino[4,5-b]indole, ibogamine-18-carboxylic acid deriv. Synonym
- (+)-Catharanthine Synonym
- Catharanthine, (+)- Synonym
- Catharanthin Synonym
- (+)-3,4-Didehydrocoronaridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.44 g/mol | CAS Common Chemistry |
| 336.4350000000002 g/mol | RDKit | |
| 336.435 g/mol | RDKit | |
| 337.443 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Catharanthine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(C=C(CC)C51)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMKFQVZJOWHHDV-NQZBTDCJSA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | (+)-Catharanthine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.33 Ų | RDKit |
| 41.31 Ų | chempirical lib | |
| LogP | 3.175300000000002 | RDKit |
| 3.1753 | RDKit | |
| Molar Refractivity | 97.53870000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 336.18377800799993 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
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140
120
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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.
