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Molecule
Fluticasone
CAS: 90566-53-3 · C22H27F3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90566-53-3
- Molecular Formula
- C22H27F3O4S
- Molecular Mass
- 444.52 g/mol
Identifiers
CAS Registry Number
90566-53-3
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
InChI Key
MGNNYOODZCAHBA-GQKYHHCASA-N
InChI
InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
Names and Synonyms
- Fluticasone Synonym
- Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6α,11β,16α,17α)- Synonym
- Fluticasone Synonym
- VR 506 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.52 g/mol | CAS Common Chemistry |
| 444.5150000000002 g/mol | RDKit | |
| 444.515 g/mol | RDKit | |
| 444.508 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)SCF)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MGNNYOODZCAHBA-GQKYHHCASA-N | CAS Common Chemistry |
| Melting Point | 237-239 °C | CAS Common Chemistry |
| Name | Fluticasone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.469100000000002 | RDKit |
| 3.4691 | RDKit | |
| Molar Refractivity | 106.70360000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 444.15821500399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 444.52 g/mol. Edit any field — others recompute live.
