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Molecule
Fluticasone Furoate
CAS: 397864-44-7 · C27H29F3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 397864-44-7
- Molecular Formula
- C27H29F3O6S
- Molecular Mass
- 538.58 g/mol
Identifiers
CAS Registry Number
397864-44-7
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(OC(=O)c1ccco1)C(=O)SCF
InChI Key
XTULMSXFIHGYFS-VLSRWLAYSA-N
InChI
InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
Names and Synonyms
- Fluticasone Furoate Synonym
- Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6α,11β,16α,17α)- Synonym
- 6α,9α-Difluoro-17α-[(2-furanylcarbonyl)oxy]-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid S-fluoromethyl ester Synonym
- GW 685698X Synonym
- Fluticasone furoate Synonym
- Allermist Synonym
- GSK 685 698 Synonym
- Avamys Synonym
- Furamist Synonym
- Veramyst Synonym
- Alisade Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.58 g/mol | CAS Common Chemistry |
| 538.5840000000003 g/mol | RDKit | |
| 538.584 g/mol | RDKit | |
| 569.5 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)C=5OC=CC5)(C(=O)SCF)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XTULMSXFIHGYFS-VLSRWLAYSA-N | CAS Common Chemistry |
| Name | Fluticasone furoate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.81 Ų | RDKit |
| LogP | 4.9268000000000045 | RDKit |
| 4.9268 | RDKit | |
| Molar Refractivity | 128.60830000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5926 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 538.1636943079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 538.58 g/mol. Edit any field — others recompute live.
