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Molecule
9Α-Hydroxyandrost-4-Ene-3,17-Dione
CAS: 560-62-3 · C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 560-62-3
- Molecular Formula
- C19H26O3
- Molecular Mass
- 302.41 g/mol
Identifiers
CAS Registry Number
560-62-3
SMILES
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@]12O
InChI Key
SNMVJSSWZSJOGL-PLOWYNNNSA-N
InChI
InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
Names and Synonyms
- 9Α-Hydroxyandrost-4-Ene-3,17-Dione Synonym
- Androst-4-ene-3,17-dione, 9-hydroxy- Synonym
- 9-Hydroxyandrost-4-ene-3,17-dione Synonym
- 9α-Hydroxyandrost-4-ene-3,17-dione Synonym
- Androst-4-en-9α-ol-3,17-dione Synonym
- 9-Hydroxy-4-androstene-3,17-dione 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=C2CCC3C4CCC(=O)C4(C)CCC3(O)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNMVJSSWZSJOGL-PLOWYNNNSA-N | CAS Common Chemistry |
| Melting Point | 222-223.5 °C | CAS Common Chemistry |
| Name | 9α-Hydroxyandrost-4-ene-3,17-dione | 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 | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 3.2023000000000024 | RDKit |
| 3.2023 | RDKit | |
| Molar Refractivity | 83.17680000000004 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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Formestane
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