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Molecule
Diflucortolone Valerate
CAS: 59198-70-8 · C27H36F2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59198-70-8
- Molecular Formula
- C27H36F2O5
- Molecular Mass
- 478.58 g/mol
Identifiers
CAS Registry Number
59198-70-8
SMILES
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C
InChI Key
HHJIUUAMYGBVSD-YTFFSALGSA-N
InChI
InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1
Names and Synonyms
- Diflucortolone Valerate Synonym
- Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16-methyl-21-[(1-oxopentyl)oxy]-, (6α,11β,16α)- Synonym
- (6α,11β,16α)-6,9-Difluoro-11-hydroxy-16-methyl-21-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione Synonym
- Diflucortolone valerate Synonym
- Nerisona Synonym
- Temetex Synonym
- Nerisone Synonym
- Diflucortolone 21-valerate Synonym
- Nerisone Forte Synonym
- Neriforte Synonym
- Texmeten Synonym
- Travazol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.58 g/mol | CAS Common Chemistry |
| 478.57600000000025 g/mol | RDKit | |
| 478.576 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diflucortolone_valerate | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)COC(=O)CCCC)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHJIUUAMYGBVSD-YTFFSALGSA-N | CAS Common Chemistry |
| Name | Diflucortolone valerate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 4.469900000000004 | RDKit |
| 4.4699 | RDKit | |
| Molar Refractivity | 122.16180000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7407 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 478.2530806919999 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 = 478.58 g/mol. Edit any field — others recompute live.
