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Molecule
Flumethasone Pivalate
CAS: 2002-29-1 · C27H36F2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2002-29-1
- Molecular Formula
- C27H36F2O6
- Molecular Mass
- 494.58 g/mol
Identifiers
CAS Registry Number
2002-29-1
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)COC(=O)C(C)(C)C
InChI Key
JWRMHDSINXPDHB-OJAGFMMFSA-N
InChI
InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
Names and Synonyms
- Flumethasone Pivalate Common Name
- Pregna-1,4-diene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-6,9-difluoro-11,17-dihydroxy-16-methyl-, (6α,11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,17,21-trihydroxy-16α-methyl-, 21-pivalate Synonym
- Pivalic acid, 21-ester with 6α,9-difluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione Synonym
- (6α,11β,16α)-21-(2,2-Dimethyl-1-oxopropoxy)-6,9-difluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 6α,9α-Difluoro-16α-methylprednisolone 21-pivalate Synonym
- 6α,9α-Difluoro-11β,17α,21-trihydroxy-16α-methyl-1,4-pregnadiene-3,20-dione 21-pivalate Synonym
- Flumethasone pivalate Synonym
- Locacorten Synonym
- Locorten Synonym
- Flumetasone pivalate Synonym
- Flumethasone 21-pivalate Synonym
- Lorinden Synonym
- Flumetasone 21-pivalate Synonym
- NSC 107680 Synonym
- Losalen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.58 g/mol | CAS Common Chemistry |
| 494.5750000000004 g/mol | RDKit | |
| 494.575 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JWRMHDSINXPDHB-OJAGFMMFSA-N | CAS Common Chemistry |
| Name | Flumethasone pivalate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 3.4407000000000023 | RDKit |
| 3.4407 | RDKit | |
| Molar Refractivity | 123.55160000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7407 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 494.2479953119999 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
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 = 494.58 g/mol. Edit any field — others recompute live.
