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21-Hydroxy-17-(1-Oxopropoxy)Pregn-4-Ene-3,20-Dione
CAS: 19608-29-8 | C24H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19608-29-8
Molecular Formula:
C24H34O5
Molecular Mass:
402.53 g/mol
Names and Synonyms:
21-Hydroxy-17-(1-Oxopropoxy)Pregn-4-Ene-3,20-Dione
Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)-
Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 17-propionate
21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione
Clascoterone
Winlevi
Identifiers:
SMILES:
CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI:
InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.53 g/mol | CAS Common Chemistry |
| 402.5310000000003 g/mol | RDKit | |
| 402.24062418799997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GPNHMOZDMYNCPO-PDUMRIMRSA-N | CAS Common Chemistry |
| Name | 21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67000000000002 Ų | RDKit |
| LogP | 3.7717000000000027 | RDKit |
| Molar Refractivity | 107.91680000000007 | RDKit |
