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Fludrocortisone
CAS: 127-31-1 | C21H29FO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-31-1
Molecular Formula:
C21H29FO5
Molecular Mass:
380.46 g/mol
Names and Synonyms:
Fludrocortisone
Pregn-4-ene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-, (11β)-
Pregn-4-ene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-
(11β)-9-Fluoro-11,17,21-trihydroxypregn-4-ene-3,20-dione
Alflorone
F-COL
Florinef
Fludrocortisone
Fludrocortone
Fluohydrisone
Fluohydrocortisone
9α-Fluorocortisol
Fluorocortisone
9α-Fluoro-17-hydroxycorticosterone
9α-Fluoro-11β,17α,21-trihydroxy-4-pregnene-3,20-dione
9-Fluorocortisol
Fluorocortisol
9-Fluorohydrocortisone
9-Fluoro-11β,17,21-trihydroxypregn-4-ene-3,20-dione
F-Cortef
Astonin-H
Fludrone
Fludronef
9α-Fludrocortisone
Fluorohydrocortisone
9α-Fluorohydrocortisone
Fluodrocortisone
9α-Fluorcortisol
NSC 11318
Identifiers:
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:
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
Key Properties
Melting Point
260-262 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.46 g/mol | CAS Common Chemistry |
| 380.45600000000013 g/mol | RDKit | |
| 380.199902248 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 | RDKit |
