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Combretastatin A-4
CAS: 117048-59-6 | C18H20O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117048-59-6
Molecular Formula:
C18H20O5
Molecular Mass:
316.35 g/mol
Names and Synonyms:
Combretastatin A-4
Phenol, 2-methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-
Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]-, (Z)-
2-Methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
Combretastatin A4
NSC 817373
CRC 87-09
NSC 613729
Combretastatin 4
CA 4
2′-Deoxycombretastatin A1
2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
cis-Combretastatin A4
Cis-Combretastatin A4
C 7744
Identifiers:
SMILES:
COc1ccc(/C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChI:
InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
Key Properties
Melting Point
116-117 °C @ Solvent: Ethyl acetate
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 | 316.35 g/mol | CAS Common Chemistry |
| 316.353 g/mol | RDKit | |
| 316.13107374 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Combretastatin_A-4 | CAS Common Chemistry |
| Canonical SMILES | OC1=CC(=CC=C1OC)C=CC2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=HVXBOLULGPECHP-WAYWQWQTSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Combretastatin A4 | CAS Common Chemistry |
| Combretastatin A-4 | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.150000000000006 Ų | RDKit |
| LogP | 3.5970000000000035 | RDKit |
| Molar Refractivity | 89.68480000000005 | RDKit |
