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Molecule
1-Testosterone
CAS: 65-06-5 · C19H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-06-5
- Molecular Formula
- C19H28O2
- Molecular Mass
- 288.43 g/mol
Identifiers
CAS Registry Number
65-06-5
SMILES
C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChI Key
OKJCFMUGMSVJBG-ABEVXSGRSA-N
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/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
Names and Synonyms
- 1-Testosterone Synonym
- Androst-1-en-3-one, 17-hydroxy-, (5α,17β)- Synonym
- 5α-Androst-1-en-3-one, 17β-hydroxy- Synonym
- (5α,17β)-17-Hydroxyandrost-1-en-3-one Synonym
- 17β-Hydroxy-5α-androst-1-en-3-one Synonym
- 5α-Androst-1-en-17β-ol-3-one Synonym
- NSC 121140 Synonym
- NSC 39366 Synonym
- 1-Testosterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.43 g/mol | CAS Common Chemistry |
| 288.43100000000004 g/mol | RDKit | |
| 288.431 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C)C(C1)CCC3C2CCC4(C)C(O)CCC34 | 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/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKJCFMUGMSVJBG-ABEVXSGRSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 1-Testosterone | 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 | 3.7351000000000028 | RDKit |
| 3.7351 | RDKit | |
| Molar Refractivity | 82.64680000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8421 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 288.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 288.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28O2.
