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Prodoxan
CAS: 434-03-7 | C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
434-03-7
Molecular Formula:
C21H28O2
Molecular Weight:
312.4530000000001 g/mol
Names and Synonyms:
Prodoxan
Ethisterone
Pregn-4-en-20-yn-3-one, 17-hydroxy-, (17α)-
17α-Pregn-4-en-20-yn-3-one, 17-hydroxy-
Testosterone, 17-ethynyl-
(17α)-17-Hydroxypregn-4-en-20-yn-3-one
Anhydrohydroxyprogesterone
Anhydroxyprogesterone
Colutoid
Ethisterone
17α-Ethynyl-4-androsten-17β-ol-3-one
17α-Ethynyl-17β-hydroxy-4-androsten-3-one
17-Ethynyl-17β-hydroxyandrost-4-en-3-one
17-Ethynyl-17-hydroxy-3-ketoandrostene-4
17α-Ethynyltestosterone
Gestoral
17-Hydroxy-17α-pregn-4-en-20-yn-3-one
Lucorteum Oral
Lutidon Oral
Lutocylol
Ora-Lutin
Pranone
Pregneninolone
Pregnin
Primolut C
Prodroxan
Progestab
Progestoral
Proluton C
Prone
Syngestrotabs
Trosinone
Ethynyltestosterone
17α-Ethynyl-17-hydroxyandrost-4-en-3-one
Ethinyltestosterone
17β-Hydroxy-17α-ethynylandrost-4-en-3-one
Aethisteron
Progestolets
Ethinone
Prolutol
Produxan
Nalutoral
Nugestoral
Progestin P
17β-Hydroxy-17α-pregn-4-en-20-yn-3-one
4-Androsten-17α-ethinyl-17β-ol-3-one
Lutocyclol
Lutocyclin-Linguetten
NSC 9565
Pregn-4-en-17β-ol-3-on-20-yne
Identifiers:
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:
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 312.4530000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 312.208930136 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.8826000000000036 | RDKit |
| molecular_mass | 312.45 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C#C)C2(C)CC1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=CHNXZKVNWQUJIB-CEGNMAFCSA-N None | Legacy Database |
| cas-melting-point | 272 °C None | Legacy Database |
| cas-name | Ethisterone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.49280000000006 | RDKit |
