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Pregn-4-Ene-3,20-Dione, 17-(Acetyloxy)-, (17Α)-
CAS: 17308-02-0 | C23H32O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17308-02-0
Molecular Formula:
C23H32O4
Molecular Mass:
372.51 g/mol
Names and Synonyms:
Pregn-4-Ene-3,20-Dione, 17-(Acetyloxy)-, (17Α)-
Pregn-4-ene-3,20-dione, 17-(acetyloxy)-, (17α)-
17α-Pregn-4-ene-3,20-dione, 17-hydroxy-, acetate
17-Acetoxyisopregn-4-ene-3,20-dione
Identifiers:
SMILES:
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI:
InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23-/m1/s1
Key Properties
Melting Point
198 °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 | 372.51 g/mol | CAS Common Chemistry |
| 372.5050000000002 g/mol | RDKit | |
| 372.230059504 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)C)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTHUYJIXSMGYOQ-DTILQVPTSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | Pregn-4-ene-3,20-dione, 17-(acetyloxy)-, (17α)- | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 4.409200000000004 | RDKit |
| Molar Refractivity | 101.88800000000006 | RDKit |
