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Molecule
Methyltrienolone
CAS: 965-93-5 · C19H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 965-93-5
- Molecular Formula
- C19H24O2
- Molecular Mass
- 284.40 g/mol
Identifiers
CAS Registry Number
965-93-5
SMILES
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChI Key
CCCIJQPRIXGQOE-XWSJACJDSA-N
InChI
InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
Names and Synonyms
- Methyltrienolone Common Name
- Estra-4,9,11-trien-3-one, 17-hydroxy-17-methyl-, (17β)- Synonym
- Estra-4,9,11-trien-3-one, 17β-hydroxy-17-methyl- Synonym
- (17β)-17-Hydroxy-17-methylestra-4,9,11-trien-3-one Synonym
- R 1881 Synonym
- 17β-Hydroxy-17-methylestra-4,9,11-trien-3-one Synonym
- Methyltrienolone Synonym
- Metribolone Synonym
- 3-Oxo-17β-hydroxy-17α-methylestra-4,9,11-triene Synonym
- 17α-Methyl-17β-hydroxyestra-4,9,11-trien-3-one Synonym
- 3-Oxo-17β-hydroxy-17-methylestra-4,9,11-triene Synonym
- 17α-Methyltrienolone Synonym
- RU 1881 Synonym
- 17α-Methyl-3-oxo-4,9,11-estratrien-17β-ol Synonym
- 17α-Methyl-17β-hydroxyestra-4,9(10),11-trien-3-one Synonym
- NSC 92858 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.40 g/mol | CAS Common Chemistry |
| 284.399 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3C=CC4(C)C(CCC4(O)C)C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CCCIJQPRIXGQOE-XWSJACJDSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Methyltrienolone | 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 | 3.719400000000003 | RDKit |
| 3.7194 | RDKit | |
| Molar Refractivity | 82.66880000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 284.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 284.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24O2.
