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Molecule
Betamethasone 9,11-Epoxide
CAS: 981-34-0 · C22H28O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 981-34-0
- Molecular Formula
- C22H28O5
- Molecular Mass
- 372.46 g/mol
Identifiers
CAS Registry Number
981-34-0
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO
InChI Key
GBDXNHBVYAMODG-DEGNENOVSA-N
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,19-,20-,21-,22+/m0/s1
Names and Synonyms
- Betamethasone 9,11-Epoxide Systematic Name
- Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9β,11β,16β)- Synonym
- 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-16β-methyl- Synonym
- 9,11-Epoxy-9H-cyclopenta[a]phenanthrene, pregna-1,4-diene-3,20-dione deriv. Synonym
- (9β,11β,16β)-9,11-Epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 9,11β-Epoxy-17,21-dihydroxy-16β-methyl-9β-pregna-1,4-diene-3,20-dione Synonym
- Betamethasone 9,11-epoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.46 g/mol | CAS Common Chemistry |
| 372.4610000000002 g/mol | RDKit | |
| 372.461 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC5OC532)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,19-,20-,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBDXNHBVYAMODG-DEGNENOVSA-N | CAS Common Chemistry |
| Melting Point | 210-220 °C | CAS Common Chemistry |
| Name | Betamethasone 9,11-epoxide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.13000000000001 Ų | RDKit |
| 87.13 Ų | RDKit | |
| 83.83 Ų | chempirical lib | |
| LogP | 1.9641000000000006 | RDKit |
| 1.9641 | RDKit | |
| Molar Refractivity | 97.70260000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 372.1936739959999 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 = 372.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28O5.
