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Molecule
11-Deoxycortisol
CAS: 152-58-9 · C21H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152-58-9
- Molecular Formula
- C21H30O4
- Molecular Mass
- 346.47 g/mol
Identifiers
CAS Registry Number
152-58-9
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChI Key
WHBHBVVOGNECLV-OBQKJFGGSA-N
InChI
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
Names and Synonyms
- 11-Deoxycortisol Synonym
- Pregn-4-ene-3,20-dione, 17,21-dihydroxy- Synonym
- Compound S Synonym
- 17,21-Dihydroxypregn-4-ene-3,20-dione Synonym
- Cortexolone Synonym
- Cortisol, 11-deoxy- Synonym
- Cortodoxone Synonym
- 11-Deoxycortisol Synonym
- 11-Deoxyhydrocortisone Synonym
- 11-Desoxyhydrocortisone Synonym
- 17α,21-Dihydroxypregn-4-ene-3,20-dione Synonym
- 17α-Hydroxycortexone Synonym
- 17-Hydroxy-11-deoxycorticosterone Synonym
- Δ4-Pregnene-17α,21-diol-3,20-dione Synonym
- 4-Pregnene-17α,21-diol-3,20-dione Synonym
- Reichstein S Synonym
- Reichstein's compound S Synonym
- Reichstein's substance S Synonym
- Substance S Synonym
- 17,21-Dihydroxyprogesterone Synonym
- 11-Deoxy-17-hydroxycorticosterone Synonym
- 11-Desoxycortisol Synonym
- 17α,21-Dihydroxyprogesterone Synonym
- 17,21-Dihydroxypregn-4-en-3,20-dione Synonym
- 4-Pregnen-17α,21-diol-3,20-dione Synonym
- SKF 3050 Synonym
- 11-Deoxycortisone Synonym
- 11-Desoxy-17α-hydroxycorticosterone Synonym
- 11-Deoxy-17-hydrocorticosterone Synonym
- Cortifen Synonym
- 17α,21-Dihydroxy-4-pregnen-3,20-dione Synonym
- NSC 18317 Synonym
- Reichstein substance S Synonym
- 4-Pregnene-11β,17,21-triol-3,20-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.47 g/mol | CAS Common Chemistry |
| 346.4670000000001 g/mol | RDKit | |
| 346.467 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/11-Deoxycortisol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHBHBVVOGNECLV-OBQKJFGGSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 11-Deoxycortisol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.8108000000000017 | RDKit |
| 2.8108 | RDKit | |
| Molar Refractivity | 93.75260000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 346.21440943999994 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 |
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200 ppm
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| 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.
External Resources
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MW = 346.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O4.
