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Molecule
Deprodone
CAS: 20423-99-8 · C21H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20423-99-8
- Molecular Formula
- C21H28O4
- Molecular Mass
- 344.45 g/mol
Identifiers
CAS Registry Number
20423-99-8
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
KQZSMOGWYFPKCH-UJPCIWJBSA-N
InChI
InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
Names and Synonyms
- Deprodone Synonym
- Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-, (11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17-dihydroxy- Synonym
- (11β)-11,17-Dihydroxypregna-1,4-diene-3,20-dione Synonym
- 21-Deoxyprednisolone Synonym
- Deprodone Synonym
- Desolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.45 g/mol | CAS Common Chemistry |
| 344.4510000000001 g/mol | RDKit | |
| 344.451 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQZSMOGWYFPKCH-UJPCIWJBSA-N | CAS Common Chemistry |
| Melting Point | 271.5-273 °C (decomp) | CAS Common Chemistry |
| Name | Deprodone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.5852000000000004 | RDKit |
| 2.5852 | RDKit | |
| Molar Refractivity | 93.63660000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 344.19875937599994 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
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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 = 344.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O4.
