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Molecule
Formestane
CAS: 566-48-3 · C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 566-48-3
- Molecular Formula
- C19H26O3
- Molecular Mass
- 302.41 g/mol
Identifiers
CAS Registry Number
566-48-3
SMILES
C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI Key
OSVMTWJCGUFAOD-KZQROQTASA-N
InChI
InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
Names and Synonyms
- Formestane Synonym
- Androst-4-ene-3,17-dione, 4-hydroxy- Synonym
- 4-Hydroxyandrost-4-ene-3,17-dione Synonym
- CGP 32349 Synonym
- 4-Hydroxyandrostenedione Synonym
- 4-Hydroxyandrostene-3,17-dione Synonym
- Formestane Synonym
- Lentaron Synonym
- 4-OHA Synonym
- CRC 82/01 Synonym
- 4-HAD Synonym
- NSC 282175 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.414 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSVMTWJCGUFAOD-KZQROQTASA-N | CAS Common Chemistry |
| Melting Point | 199-202 °C | CAS Common Chemistry |
| Name | Formestane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.973100000000003 | RDKit |
| 3.9731 | RDKit | |
| Molar Refractivity | 83.28880000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7895 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 302.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 302.41 g/mol. Edit any field — others recompute live.
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