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Molecule
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
Identifiers
CAS Registry Number
58880-19-6
SMILES
CC(/C=C/C(O)=NO)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChI Key
RTKIYFITIVXBLE-QEQCGCAPSA-N
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
Names and Synonyms
- Trichostatin A Common Name
- 2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)- Synonym
- 2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, [R-(E,E)]- Synonym
- (2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide Synonym
- Trichostatin A Synonym
- (R)-Trichostatin A Synonym
- TSA Synonym
- (R)-(+)-Trichostatin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.37 g/mol | CAS Common Chemistry |
| 302.374 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 |
| 73.13 Ų | RDKit | |
| 72.9 Ų | chempirical lib | |
| LogP | 3.4196000000000026 | RDKit |
| 3.4196 | RDKit | |
| Molar Refractivity | 89.01080000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 302.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 302.37 g/mol. Edit any field — others recompute live.
