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(22R)-Budesonide
CAS: 51372-29-3 | C25H34O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51372-29-3
Molecular Formula:
C25H34O6
Molecular Mass:
430.54 g/mol
Names and Synonyms:
(22R)-Budesonide
Pregna-1,4-diene-3,20-dione, 16,17-[(1R)-butylidenebis(oxy)]-11,21-dihydroxy-, (11β,16α)-
Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11,21-dihydroxy-, [11β,16α(R)]-
2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregna-1,4-diene-3,20-dione deriv.
(11β,16α)-16,17-[(1R)-Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione
Dexbudesonide
(22R)-Budesonide
Identifiers:
SMILES:
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChI:
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
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 | 430.54 g/mol | CAS Common Chemistry |
| 430.5410000000002 g/mol | RDKit | |
| 430.2355388079999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOVIALXJUBGFJZ-VXKMTNQYSA-N | CAS Common Chemistry |
| Name | (22R)-Budesonide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06 Ų | RDKit |
| LogP | 2.7168000000000014 | RDKit |
| Molar Refractivity | 112.86660000000005 | RDKit |
