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Molecule
16Α-Hydroxyprednisolone
CAS: 13951-70-7 · C21H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13951-70-7
- Molecular Formula
- C21H28O6
- Molecular Mass
- 376.45 g/mol
Identifiers
CAS Registry Number
13951-70-7
SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO
InChI Key
SEKYBDYVXDAYPY-ILNISADRSA-N
InChI
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
Names and Synonyms
- 16Α-Hydroxyprednisolone Systematic Name
- Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,16α,17,21-tetrahydroxy- Synonym
- (11β,16α)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione Synonym
- 16α-Hydroxyprednisolone Synonym
- 11β,16α,17,21-Tetrahydroxypregna-1,4-dien-3,20-dione Synonym
- 16α-Hydroxylprednisolone Synonym
- 16alpha-Hydroxyprednisolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.45 g/mol | CAS Common Chemistry |
| 376.4490000000002 g/mol | RDKit | |
| 376.449 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(O)C(O)(C(=O)CO)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SEKYBDYVXDAYPY-ILNISADRSA-N | CAS Common Chemistry |
| Melting Point | 229-231 °C | CAS Common Chemistry |
| Name | 16α-Hydroxyprednisolone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06000000000002 Ų | RDKit |
| 115.06 Ų | RDKit | |
| LogP | 0.5284 | RDKit |
| Molar Refractivity | 96.43820000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 376.1885886159999 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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20
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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 = 376.45 g/mol. Edit any field — others recompute live.
