Back to Search
Trichostatin A
CAS: 58880-19-6 | C17H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58880-19-6
Molecular Formula:
C17H22N2O3
Molecular Mass:
302.37 g/mol
Names and Synonyms:
Trichostatin A
2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)-
2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, [R-(E,E)]-
(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide
Trichostatin A
(R)-Trichostatin A
TSA
(R)-(+)-Trichostatin A
Identifiers:
SMILES:
CC(/C=C/C(O)=NO)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChI:
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
Key Properties
Melting Point
140-143 °C
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 | 302.37 g/mol | CAS Common Chemistry |
| 302.374 g/mol | RDKit | |
| 302.163042564 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC(=CC(C(=O)C1=CC=C(C=C1)N(C)C)C)C)NO | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C | CAS Common Chemistry |
| Name | Trichostatin A | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.13000000000001 Ų | RDKit |
| LogP | 3.4196000000000026 | RDKit |
| Molar Refractivity | 89.01080000000005 | RDKit |
