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Molecule
Ciclesonide
CAS: 126544-47-6 · C32H44O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126544-47-6
- Molecular Formula
- C32H44O7
- Molecular Mass
- 540.70 g/mol
Identifiers
CAS Registry Number
126544-47-6
SMILES
CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChI Key
LUKZNWIVRBCLON-GXOBDPJESA-N
InChI
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
Names and Synonyms
- Ciclesonide Common Name
- Pregna-1,4-diene-3,20-dione, 16,17-[[(R)-cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)-, (11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 16,17-[(cyclohexylmethylene)bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)-, [11β,16α(R)]- Synonym
- 2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregna-1,4-diene-3,20-dione deriv. Synonym
- (11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)pregna-1,4-diene-3,20-dione Synonym
- Ciclesonide Synonym
- (R)-11β,16α,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclohexanecarboxaldehyde, 21-isobutyrate Synonym
- RPR 251526 Synonym
- Alvesco Synonym
- Omnaris Synonym
- Cinase Synonym
- BI 54903 Synonym
- Aservo EquiHaler Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.70 g/mol | CAS Common Chemistry |
| 540.6970000000002 g/mol | RDKit | |
| 540.697 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)COC(=O)C(C)C)C4(C)CC(O)C32)C6CCCCC6)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUKZNWIVRBCLON-GXOBDPJESA-N | CAS Common Chemistry |
| Melting Point | 209-211 °C | CAS Common Chemistry |
| Name | Ciclesonide | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | 4.703900000000005 | RDKit |
| 4.7039 | RDKit | |
| Molar Refractivity | 143.24479999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7812 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 540.308703748 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
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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 = 540.70 g/mol. Edit any field — others recompute live.
