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Molecule
Danazol
CAS: 17230-88-5 · C22H27NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17230-88-5
- Molecular Formula
- C22H27NO2
- Molecular Mass
- 337.46 g/mol
Identifiers
CAS Registry Number
17230-88-5
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
POZRVZJJTULAOH-LHZXLZLDSA-N
InChI
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
Names and Synonyms
- Danazol Synonym
- Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, (17α)- Synonym
- 17α-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol Synonym
- 1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol, 1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl- Synonym
- 1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazole, pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol deriv. Synonym
- (17α)-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol Synonym
- Danazol Synonym
- Win 17757 Synonym
- Danocrine Synonym
- Danzol Synonym
- Cyclomen Synonym
- Danazolum Synonym
- 17α-Pregna-2,4-dien-20-yne-[2,3-d]isoxazole-17β-ol Synonym
- Chronogyn Synonym
- Winobanin Synonym
- Ladogal Synonym
- Danovaol Synonym
- Bonzol Synonym
- Danol Synonym
- NSC 270916 Synonym
- Danatrol Synonym
- Danalem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.46 g/mol | CAS Common Chemistry |
| 337.46300000000014 g/mol | RDKit | |
| 337.463 g/mol | RDKit | |
| 338.471 g/mol | chempirical lib | |
| Canonical SMILES | C#CC1(O)CCC2C3CCC4=CC=5ON=CC5CC4(C)C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N | CAS Common Chemistry |
| Melting Point | 225.6 °C | CAS Common Chemistry |
| Name | Danazol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 4.221000000000004 | RDKit |
| 4.221 | RDKit | |
| Molar Refractivity | 96.35280000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 337.20417910400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 337.46 g/mol. Edit any field — others recompute live.
