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Molecule
Cephalotaxine
CAS: 24316-19-6 · C18H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24316-19-6
- Molecular Formula
- C18H21NO4
- Molecular Mass
- 315.37 g/mol
Identifiers
CAS Registry Number
24316-19-6
SMILES
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4
InChI Key
YMNCVRSYJBNGLD-KURKYZTESA-N
InChI
InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1
Names and Synonyms
- Cephalotaxine Synonym
- Cephalotaxine Synonym
- 4H-Cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol, 1,5,6,8,9,14b-hexahydro-2-methoxy-, [1S-(1α,3aS*,14bβ)]- Synonym
- [1S-(1α,3aS*,14bβ)]-1,5,6,8,9,14b-Hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol Synonym
- (-)-Cephalotaxine Synonym
- NSC 128487 Synonym
- NSC 245454 Synonym
- ZINC 19795976 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.37 g/mol | CAS Common Chemistry |
| 315.3690000000001 g/mol | RDKit | |
| 315.369 g/mol | RDKit | |
| Canonical SMILES | OC1C(OC)=CC23N(CCC4=CC=5OCOC5C=C4C12)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMNCVRSYJBNGLD-KURKYZTESA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Cephalotaxine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.16000000000001 Ų | RDKit |
| 51.16 Ų | RDKit | |
| 50.93 Ų | chempirical lib | |
| LogP | 1.7944 | RDKit |
| Molar Refractivity | 83.64680000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 315.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 315.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H21NO4.
