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Mibolerone
CAS: 3704-09-4 | C20H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3704-09-4
- Molecular Formula
- C20H30O2
- Molecular Mass
- 302.46 g/mol
Identifiers
CAS Registry Number
3704-09-4
SMILES
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21
InChI Key
PTQMMNYJKCSPET-OMHQDGTGSA-N
InChI
InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
Names and Synonyms
- Mibolerone Common Name
- Estr-4-en-3-one, 17-hydroxy-7,17-dimethyl-, (7α,17β)- Synonym
- Estr-4-en-3-one, 17β-hydroxy-7α,17-dimethyl- Synonym
- (7α,17β)-17-Hydroxy-7,17-dimethylestr-4-en-3-one Synonym
- U 10997 Synonym
- 7α,17α-Dimethyl-19-nortestosterone Synonym
- Mibolerone Synonym
- Miboleron Synonym
- 7α,17α-Dimethyl-17β-hydroxy-4-estren-3-one Synonym
- Cheque Synonym
- Matenon Synonym
- NSC 72260 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.46 g/mol | CAS Common Chemistry |
| 302.45799999999997 g/mol | RDKit | |
| 302.458 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CC(C)C3C(CCC4(C)C3CCC4(O)C)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PTQMMNYJKCSPET-OMHQDGTGSA-N | CAS Common Chemistry |
| Melting Point | 150.5-151.5 °C | CAS Common Chemistry |
| Name | Mibolerone | 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
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.
External Resources
Related
Related molecules
Other compounds with formula C20H30O2.
