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21-(Acetyloxy)-17-Hydroxypregn-4-Ene-3,20-Dione
CAS: 640-87-9 | C23H32O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
640-87-9
Molecular Formula:
C23H32O5
Molecular Mass:
388.50 g/mol
Names and Synonyms:
21-(Acetyloxy)-17-Hydroxypregn-4-Ene-3,20-Dione
Pregn-4-ene-3,20-dione, 21-(acetyloxy)-17-hydroxy-
Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 21-acetate
Corticosterone, 11-deoxy-17-hydroxy-, 21-acetate
21-(Acetyloxy)-17-hydroxypregn-4-ene-3,20-dione
Reichstein-S-acetate
Reichstein's substance S acetate
Reichstein's substance S 21-acetate
21-Acetoxy-17-hydroxypregn-4-ene-3,20-dione
4-Pregnene-17α,21-diol-3,20-dione 21-acetate
17,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate
17α-Hydroxy-11-deoxycorticosterone-21-acetate
Reichstein substance S 21-acetate
17-Hydroxy-21-acetoxyprogesterone
11-Deoxycortisol 21-acetate
Cortodoxon 21-acetate
21-Acetoxy-17α-hydroxyprogesterone
NSC 81196
Cortexolone 21-acetate
Identifiers:
SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI:
InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1
Key Properties
Melting Point
235-238 °C
CAS Common Chemistry
Density
1.40 g/cm³
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 | 388.50 g/mol | CAS Common Chemistry |
| 388.50400000000025 g/mol | RDKit | |
| 388.224974124 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HPAKILCZTKWIFK-JZTHCNPZSA-N | CAS Common Chemistry |
| Melting Point | 235-238 °C | CAS Common Chemistry |
| Name | 21-(Acetyloxy)-17-hydroxypregn-4-ene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67000000000002 Ų | RDKit |
| LogP | 3.3816000000000024 | RDKit |
| Molar Refractivity | 103.29980000000005 | RDKit |
