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Molecule
Methyl-1-Testosterone
CAS: 65-04-3 · C20H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65-04-3
- Molecular Formula
- C20H30O2
- Molecular Mass
- 302.46 g/mol
Identifiers
CAS Registry Number
65-04-3
SMILES
C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChI Key
JRNSSSJKIGAFCT-YDSAWKJFSA-N
InChI
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
Names and Synonyms
- Methyl-1-Testosterone Synonym
- Androst-1-en-3-one, 17-hydroxy-17-methyl-, (5α,17β)- Synonym
- 5α-Androst-1-en-3-one, 17β-hydroxy-17-methyl- Synonym
- (5α,17β)-17-Hydroxy-17-methylandrost-1-en-3-one Synonym
- SC 11195 Synonym
- 17α-Methyl-17β-hydroxy-5α-androst-1-en-3-one Synonym
- 17β-Hydroxy-17α-methyl-5α-androst-1-en-3-one Synonym
- 17α-Methyl-17β-hydroxy-Δ1-5α-androsten-3-one Synonym
- 17β-Hydroxy-17-methyl-5α-androst-1-en-3-one Synonym
- 17-Methyl-1-testosterone Synonym
- Methyl-1-testosterone Synonym
- 17β-Hydroxy-17α-methyl-5α-androstan-1-en-3-one Synonym
- 17α-Methyl-1-testosterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.46 g/mol | CAS Common Chemistry |
| 302.458 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C)C(C1)CCC3C2CCC4(C)C3CCC4(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JRNSSSJKIGAFCT-YDSAWKJFSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | Methyl-1-testosterone | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.125200000000005 | RDKit |
| 4.1252 | RDKit | |
| Molar Refractivity | 87.26380000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 302.2245802 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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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.
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MW = 302.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H30O2.
