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Molecule
6Α,9Α-Difluoro-11Β,17Α-Dihydroxy-16Α-Methyl-3-Oxoandrosta-1,4-Diene-17Β-Carboxylic Acid
CAS: 28416-82-2 · C21H26F2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28416-82-2
- Molecular Formula
- C21H26F2O5
- Molecular Mass
- 396.43 g/mol
Identifiers
CAS Registry Number
28416-82-2
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)O
InChI Key
QSVBUQTYFQFEHC-IDIDPBNYSA-N
InChI
InChI=1S/C21H26F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h4-5,7,10,12-13,15-16,25,28H,6,8-9H2,1-3H3,(H,26,27)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1
Names and Synonyms
- 6Α,9Α-Difluoro-11Β,17Α-Dihydroxy-16Α-Methyl-3-Oxoandrosta-1,4-Diene-17Β-Carboxylic Acid Systematic Name
- Androsta-1,4-diene-17-carboxylic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, (6α,11β,16α,17α)- Synonym
- Androsta-1,4-diene-17β-carboxylic acid, 6α,9-difluoro-11β,17-dihydroxy-16α-methyl-3-oxo- Synonym
- (6α,11β,16α,17α)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylic acid Synonym
- 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methylpregna-3-oxo-1,4-diene-17β-carboxylic acid Synonym
- 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid Synonym
- 11β,17α-Dihydroxy-6α,9α-difluoro-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.43 g/mol | CAS Common Chemistry |
| 396.4300000000002 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)O)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h4-5,7,10,12-13,15-16,25,28H,6,8-9H2,1-3H3,(H,26,27)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QSVBUQTYFQFEHC-IDIDPBNYSA-N | CAS Common Chemistry |
| Name | 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 2.3669 | RDKit |
| Molar Refractivity | 95.76640000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 396.1748303719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 396.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26F2O5.
