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7-Keto-Dhea
CAS: 566-19-8 | C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
566-19-8
Molecular Formula:
C19H26O3
Molecular Mass:
302.41 g/mol
Names and Synonyms:
7-Keto-Dhea
Androst-5-ene-7,17-dione, 3-hydroxy-, (3β)-
Androst-5-ene-7,17-dione, 3β-hydroxy-
(3β)-3-Hydroxyandrost-5-ene-7,17-dione
7-Oxodehydroepiandrosterone
7-Ketodehydroepiandrosterone
3β-Hydroxy-5-androstene-7,17-dione
5-Androsten-3β-ol-7,17-dione
7-Keto-DHEA
7-Oxo-DHEA
7-keto-DHEA
Identifiers:
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:
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
Key Properties
Melting Point
245-248 °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 | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.18819469199997 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 |
| Molar Refractivity | 83.10680000000005 | RDKit |
