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Hydrocortisone 17-Butyrate
CAS: 13609-67-1 | C25H36O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13609-67-1
Molecular Formula:
C25H36O6
Molecular Mass:
432.56 g/mol
Names and Synonyms:
Hydrocortisone 17-Butyrate
Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11β)-
Cortisol, 17-butyrate
Butyric acid, 17-ester with cortisol
(11β)-11,21-Dihydroxy-17-(1-oxobutoxy)pregn-4-ene-3,20-dione
Hydrocortisone 17-butyrate
Hydrocortisone 17α-butyrate
Locoid
Hydrocortisone butyrate
4-Pregnene-11β,21-dihydroxy-17α-butyryloxy-3,20-dione
Alfason
Laticort
Plancol
Identifiers:
SMILES:
CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI:
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
Key Properties
Melting Point
217-220 °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 | 432.56 g/mol | CAS Common Chemistry |
| 432.5570000000002 g/mol | RDKit | |
| 432.25118887199994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydrocortisone_17-butyrate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BMCQMVFGOVHVNG-TUFAYURCSA-N | CAS Common Chemistry |
| Melting Point | 217-220 °C | CAS Common Chemistry |
| Name | Hydrocortisone butyrate | CAS Common Chemistry |
| Hydrocortisone 17-butyrate | CAS Common Chemistry | |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
| LogP | 3.132600000000002 | RDKit |
| Molar Refractivity | 113.92360000000006 | RDKit |
