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Molecule
9-Dehydromethyltestosterone
CAS: 1039-17-4 · C20H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1039-17-4
- Molecular Formula
- C20H28O2
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
1039-17-4
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChI Key
BFMZZSBHQOCQFQ-HTDHLNIYSA-N
InChI
InChI=1S/C20H28O2/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/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1
Names and Synonyms
- 9-Dehydromethyltestosterone Synonym
- Androsta-4,9(11)-dien-3-one, 17-hydroxy-17-methyl-, (17β)- Synonym
- Androsta-4,9(11)-dien-3-one, 17β-hydroxy-17-methyl- Synonym
- (17β)-17-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one Synonym
- U 5261 Synonym
- Δ9-11-Methyltestosterone Synonym
- 17β-Hydroxy-17-methylandrost-4,9(11)-dien-3-one Synonym
- Androsta-4,9(11)-diene-17α-methyl-17β-ol-3-one Synonym
- 17β-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one Synonym
- 17α-Methyl-4,9(11)-androstadien-17β-ol-3-one Synonym
- 17β-Hydroxy-17α-methyl-4,9(11)androstadien-3-one Synonym
- 4,9(11)-Androstadien-17α-methyl-17β-ol-3-one Synonym
- NSC 3356 Synonym
- 9-Dehydromethyltestosterone Synonym
- 17b-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.442 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(=CCC4(C)C3CCC4(O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/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/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFMZZSBHQOCQFQ-HTDHLNIYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | 9-Dehydromethyltestosterone | 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 | 4.1894000000000045 | RDKit |
| 4.1894 | RDKit | |
| Molar Refractivity | 87.30980000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 300.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 300.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O2.
