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Molecule
Halcinonide
CAS: 3093-35-4 · C24H32ClFO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3093-35-4
- Molecular Formula
- C24H32ClFO5
- Molecular Mass
- 454.97 g/mol
Identifiers
CAS Registry Number
3093-35-4
SMILES
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1
InChI Key
MUQNGPZZQDCDFT-JNQJZLCISA-N
InChI
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Names and Synonyms
- Halcinonide Synonym
- Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (11β,16α)- Synonym
- Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11β,16α,17-trihydroxy-, cyclic 16,17-acetal with acetone Synonym
- 2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregn-4-ene-3,20-dione deriv. Synonym
- (11β,16α)-21-Chloro-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregn-4-ene-3,20-dione Synonym
- Halcinonide Synonym
- SQ 18566 Synonym
- Halog Synonym
- Halciderm Synonym
- Alcinonide Synonym
- Adcortin Synonym
- Halcimat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.97 g/mol | CAS Common Chemistry |
| 454.96600000000024 g/mol | RDKit | |
| 454.966 g/mol | RDKit | |
| 454.963 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C2CCC3C4CC5OC(OC5(C(=O)CCl)C4(C)CC(O)C3(F)C2(C)CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUQNGPZZQDCDFT-JNQJZLCISA-N | CAS Common Chemistry |
| Melting Point | 264 °C (decomp) | CAS Common Chemistry |
| Name | Halcinonide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 3.889300000000003 | RDKit |
| 3.8893 | RDKit | |
| Molar Refractivity | 112.32680000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 454.1922300239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 454.97 g/mol. Edit any field — others recompute live.
