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Cephalotaxine
CAS: 24316-19-6 | C18H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24316-19-6
Molecular Formula:
C18H21NO4
Molecular Mass:
315.37 g/mol
Names and Synonyms:
Cephalotaxine
Cephalotaxine
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)]-
[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
(-)-Cephalotaxine
NSC 128487
NSC 245454
ZINC 19795976
Identifiers:
SMILES:
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4
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
Key Properties
Melting Point
131-132 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.37 g/mol | CAS Common Chemistry |
| 315.3690000000001 g/mol | RDKit | |
| 315.147058152 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 |
| LogP | 1.7944 | RDKit |
| Molar Refractivity | 83.64680000000004 | RDKit |
