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4-Dehydroepiandrosterone
CAS: 571-44-8 | C19H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
571-44-8
Molecular Formula:
C19H28O2
Molecular Mass:
288.43 g/mol
Names and Synonyms:
4-Dehydroepiandrosterone
Androst-4-en-17-one, 3-hydroxy-, (3β)-
Androst-4-en-17-one, 3β-hydroxy-
(3β)-3-Hydroxyandrost-4-en-17-one
3β-Hydroxy-4-androstenone
3β-Hydroxyandrost-4-en-17-one
4-Androsten-3β-ol-17-one
Identifiers:
SMILES:
C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Key Properties
Melting Point
135-137 °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 | 288.43 g/mol | CAS Common Chemistry |
| 288.43100000000004 g/mol | RDKit | |
| 288.208930136 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Dehydroepiandrosterone | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VMYTXBKVYDESSJ-USOAJAOKSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C | CAS Common Chemistry |
| Name | 3β-Hydroxyandrost-4-en-17-one | CAS Common Chemistry |
| 4-Dehydroepiandrosterone | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.8792000000000035 | RDKit |
| Molar Refractivity | 82.71680000000005 | RDKit |
