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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
Names and Synonyms:
11-Deoxycortisol
Pregn-4-ene-3,20-dione, 17,21-dihydroxy-
Compound S
17,21-Dihydroxypregn-4-ene-3,20-dione
Cortexolone
Cortisol, 11-deoxy-
Cortodoxone
11-Deoxycortisol
11-Deoxyhydrocortisone
11-Desoxyhydrocortisone
17α,21-Dihydroxypregn-4-ene-3,20-dione
17α-Hydroxycortexone
17-Hydroxy-11-deoxycorticosterone
Δ4-Pregnene-17α,21-diol-3,20-dione
4-Pregnene-17α,21-diol-3,20-dione
Reichstein S
Reichstein's compound S
Reichstein's substance S
Substance S
17,21-Dihydroxyprogesterone
11-Deoxy-17-hydroxycorticosterone
11-Desoxycortisol
17α,21-Dihydroxyprogesterone
17,21-Dihydroxypregn-4-en-3,20-dione
4-Pregnen-17α,21-diol-3,20-dione
SKF 3050
11-Deoxycortisone
11-Desoxy-17α-hydroxycorticosterone
11-Deoxy-17-hydrocorticosterone
Cortifen
17α,21-Dihydroxy-4-pregnen-3,20-dione
NSC 18317
Reichstein substance S
4-Pregnene-11β,17,21-triol-3,20-dione
Identifiers:
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:
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
Key Properties
Melting Point
215 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.47 g/mol | CAS Common Chemistry |
| 346.4670000000001 g/mol | RDKit | |
| 346.21440943999994 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 |
| Molar Refractivity | 93.75260000000004 | RDKit |
