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9-Dehydromethyltestosterone
CAS: 1039-17-4 | C20H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1039-17-4
Molecular Formula:
C20H28O2
Molecular Mass:
300.44 g/mol
Names and Synonyms:
9-Dehydromethyltestosterone
Androsta-4,9(11)-dien-3-one, 17-hydroxy-17-methyl-, (17β)-
Androsta-4,9(11)-dien-3-one, 17β-hydroxy-17-methyl-
(17β)-17-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
U 5261
Δ9-11-Methyltestosterone
17β-Hydroxy-17-methylandrost-4,9(11)-dien-3-one
Androsta-4,9(11)-diene-17α-methyl-17β-ol-3-one
17β-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
17α-Methyl-4,9(11)-androstadien-17β-ol-3-one
17β-Hydroxy-17α-methyl-4,9(11)androstadien-3-one
4,9(11)-Androstadien-17α-methyl-17β-ol-3-one
NSC 3356
9-Dehydromethyltestosterone
17b-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
Identifiers:
SMILES:
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)O
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
Key Properties
Melting Point
170-172 °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 | 300.44 g/mol | CAS Common Chemistry |
| 300.442 g/mol | RDKit | |
| 300.208930136 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 |
| Molar Refractivity | 87.30980000000005 | RDKit |
