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Ethisterone
CAS: 434-03-7 | C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 434-03-7
- Molecular Formula
- C21H28O2
- Molecular Mass
- 312.45 g/mol
Identifiers
CAS Registry Number
434-03-7
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
CHNXZKVNWQUJIB-CEGNMAFCSA-N
InChI
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Names and Synonyms
- Ethisterone Synonym
- Pregn-4-en-20-yn-3-one, 17-hydroxy-, (17α)- Synonym
- 17α-Pregn-4-en-20-yn-3-one, 17-hydroxy- Synonym
- Testosterone, 17-ethynyl- Synonym
- (17α)-17-Hydroxypregn-4-en-20-yn-3-one Synonym
- Anhydrohydroxyprogesterone Synonym
- Anhydroxyprogesterone Synonym
- Colutoid Synonym
- Ethisterone Synonym
- 17α-Ethynyl-4-androsten-17β-ol-3-one Synonym
- 17α-Ethynyl-17β-hydroxy-4-androsten-3-one Synonym
- 17-Ethynyl-17β-hydroxyandrost-4-en-3-one Synonym
- 17-Ethynyl-17-hydroxy-3-ketoandrostene-4 Synonym
- 17α-Ethynyltestosterone Synonym
- Gestoral Synonym
- 17-Hydroxy-17α-pregn-4-en-20-yn-3-one Synonym
- Lucorteum Oral Synonym
- Lutidon Oral Synonym
- Lutocylol Synonym
- Ora-Lutin Synonym
- Pranone Synonym
- Pregneninolone Synonym
- Pregnin Synonym
- Primolut C Synonym
- Prodroxan Synonym
- Progestab Synonym
- Progestoral Synonym
- Proluton C Synonym
- Prone Synonym
- Syngestrotabs Synonym
- Trosinone Synonym
- Ethynyltestosterone Synonym
- 17α-Ethynyl-17-hydroxyandrost-4-en-3-one Synonym
- Ethinyltestosterone Synonym
- 17β-Hydroxy-17α-ethynylandrost-4-en-3-one Synonym
- Aethisteron Synonym
- Progestolets Synonym
- Ethinone Synonym
- Prolutol Synonym
- Prodoxan Synonym
- Produxan Synonym
- Nalutoral Synonym
- Nugestoral Synonym
- Progestin P Synonym
- 17β-Hydroxy-17α-pregn-4-en-20-yn-3-one Synonym
- 4-Androsten-17α-ethinyl-17β-ol-3-one Synonym
- Lutocyclol Synonym
- Lutocyclin-Linguetten Synonym
- NSC 9565 Synonym
- Pregn-4-en-17β-ol-3-on-20-yne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.45 g/mol | CAS Common Chemistry |
| 312.4530000000001 g/mol | RDKit | |
| 312.453 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C#C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CHNXZKVNWQUJIB-CEGNMAFCSA-N | CAS Common Chemistry |
| Melting Point | 272 °C | CAS Common Chemistry |
| Name | Ethisterone | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.8826000000000036 | RDKit |
| 3.8826 | RDKit | |
| Molar Refractivity | 90.49280000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 312.208930136 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 C21H28O2.
