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Molecule
7-Keto-Dhea
CAS: 566-19-8 · C19H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 566-19-8
- Molecular Formula
- C19H26O3
- Molecular Mass
- 302.41 g/mol
Identifiers
CAS Registry Number
566-19-8
SMILES
C[C@]12CC[C@H](O)CC1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI Key
KPRGOTLNGIBVFL-GINZOMEDSA-N
InChI
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1
Names and Synonyms
- 7-Keto-Dhea Synonym
- Androst-5-ene-7,17-dione, 3-hydroxy-, (3β)- Synonym
- Androst-5-ene-7,17-dione, 3β-hydroxy- Synonym
- (3β)-3-Hydroxyandrost-5-ene-7,17-dione Synonym
- 7-Oxodehydroepiandrosterone Synonym
- 7-Ketodehydroepiandrosterone Synonym
- 3β-Hydroxy-5-androstene-7,17-dione Synonym
- 5-Androsten-3β-ol-7,17-dione Synonym
- 7-Keto-DHEA Synonym
- 7-Oxo-DHEA Synonym
- 7-keto-DHEA 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7-Keto-DHEA | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CC(O)CCC2(C)C3CCC4(C(=O)CCC4C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPRGOTLNGIBVFL-GINZOMEDSA-N | CAS Common Chemistry |
| Melting Point | 245-248 °C | CAS Common Chemistry |
| Name | 7-Oxo-DHEA | CAS Common Chemistry |
| 7-Keto-DHEA | 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 | 3.058200000000001 | RDKit |
| 3.0582 | RDKit | |
| Molar Refractivity | 83.10680000000005 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
CAS 566-48-3
