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Molecule
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
Identifiers
CAS Registry Number
13609-67-1
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 Key
BMCQMVFGOVHVNG-TUFAYURCSA-N
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
Names and Synonyms
- Hydrocortisone 17-Butyrate Common Name
- Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11β)- Synonym
- Cortisol, 17-butyrate Synonym
- Butyric acid, 17-ester with cortisol Synonym
- (11β)-11,21-Dihydroxy-17-(1-oxobutoxy)pregn-4-ene-3,20-dione Synonym
- Hydrocortisone 17-butyrate Synonym
- Hydrocortisone 17α-butyrate Synonym
- Locoid Synonym
- Hydrocortisone butyrate Synonym
- 4-Pregnene-11β,21-dihydroxy-17α-butyryloxy-3,20-dione Synonym
- Alfason Synonym
- Laticort Synonym
- Plancol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.56 g/mol | CAS Common Chemistry |
| 432.5570000000002 g/mol | RDKit | |
| 432.557 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 |
| 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 |
| 100.9 Ų | RDKit | |
| LogP | 3.132600000000002 | RDKit |
| 3.1326 | RDKit | |
| Molar Refractivity | 113.92360000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 432.25118887199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 432.56 g/mol. Edit any field — others recompute live.
