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Molecule
6Α,9Α-Difluoro-11Β,17Α-Dihydroxy-16Α-Methyl-3-Oxoandrosta-1,4-Diene-17Β-Carbothioic Acid
CAS: 80473-92-3 · C21H26F2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80473-92-3
- Molecular Formula
- C21H26F2O4S
- Molecular Mass
- 412.50 g/mol
Identifiers
CAS Registry Number
80473-92-3
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)S
InChI Key
GLAJUXBOZSWZMM-IDIDPBNYSA-N
InChI
InChI=1S/C21H26F2O4S/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(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/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-Carbothioic Acid Synonym
- Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, (6α,11β,16α,17α)- Synonym
- (6α,11β,16α,17α)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic acid Synonym
- 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.50 g/mol | CAS Common Chemistry |
| 412.49800000000016 g/mol | RDKit | |
| 412.498 g/mol | RDKit | |
| 412.491 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)S)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26F2O4S/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(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLAJUXBOZSWZMM-IDIDPBNYSA-N | CAS Common Chemistry |
| Melting Point | 230-231 °C | CAS Common Chemistry |
| Name | 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic 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 | 74.6 Ų | RDKit |
| LogP | 2.7387000000000015 | RDKit |
| 2.7387 | RDKit | |
| Molar Refractivity | 102.12360000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 412.1519867519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 412.50 g/mol. Edit any field — others recompute live.
