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Molecule
Fludrocortisone
CAS: 127-31-1 · C21H29FO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-31-1
- Molecular Formula
- C21H29FO5
- Molecular Mass
- 380.46 g/mol
Identifiers
CAS Registry Number
127-31-1
SMILES
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChI Key
AAXVEMMRQDVLJB-BULBTXNYSA-N
InChI
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
Names and Synonyms
- Fludrocortisone Synonym
- Pregn-4-ene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-, (11β)- Synonym
- Pregn-4-ene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy- Synonym
- (11β)-9-Fluoro-11,17,21-trihydroxypregn-4-ene-3,20-dione Synonym
- Alflorone Synonym
- F-COL Synonym
- Florinef Synonym
- Fludrocortisone Synonym
- Fludrocortone Synonym
- Fluohydrisone Synonym
- Fluohydrocortisone Synonym
- 9α-Fluorocortisol Synonym
- Fluorocortisone Synonym
- 9α-Fluoro-17-hydroxycorticosterone Synonym
- 9α-Fluoro-11β,17α,21-trihydroxy-4-pregnene-3,20-dione Synonym
- 9-Fluorocortisol Synonym
- Fluorocortisol Synonym
- 9-Fluorohydrocortisone Synonym
- 9-Fluoro-11β,17,21-trihydroxypregn-4-ene-3,20-dione Synonym
- F-Cortef Synonym
- Astonin-H Synonym
- Fludrone Synonym
- Fludronef Synonym
- 9α-Fludrocortisone Synonym
- Fluorohydrocortisone Synonym
- 9α-Fluorohydrocortisone Synonym
- Fluodrocortisone Synonym
- 9α-Fluorcortisol Synonym
- NSC 11318 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.46 g/mol | CAS Common Chemistry |
| 380.45600000000013 g/mol | RDKit | |
| 380.456 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C | CAS Common Chemistry |
| Name | Fludrocortisone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 1.8737 | RDKit |
| Molar Refractivity | 95.49140000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 380.199902248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 380.46 g/mol. Edit any field — others recompute live.
