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Molecule
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
Identifiers
CAS Registry Number
17308-02-0
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 Key
VTHUYJIXSMGYOQ-DTILQVPTSA-N
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
Names and Synonyms
- Pregn-4-Ene-3,20-Dione, 17-(Acetyloxy)-, (17Α)- Synonym
- Pregn-4-ene-3,20-dione, 17-(acetyloxy)-, (17α)- Synonym
- 17α-Pregn-4-ene-3,20-dione, 17-hydroxy-, acetate Synonym
- 17-Acetoxyisopregn-4-ene-3,20-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.51 g/mol | CAS Common Chemistry |
| 372.5050000000002 g/mol | RDKit | |
| 372.505 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 |
| 60.44 Ų | RDKit | |
| LogP | 4.409200000000004 | RDKit |
| 4.4092 | RDKit | |
| Molar Refractivity | 101.88800000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7826 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 372.230059504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 372.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H32O4.
