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Molecule
(16Β)-21-(3-Carboxy-1-Oxopropoxy)-17-Hydroxy-16-Methylpregna-1,4-Diene-3,11,20-Trione
CAS: 27303-92-0 · C26H32O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27303-92-0
- Molecular Formula
- C26H32O8
- Molecular Mass
- 472.53 g/mol
Identifiers
CAS Registry Number
27303-92-0
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O
InChI Key
NSUOIXNBPZQTLB-JINKDHKVSA-N
InChI
InChI=1S/C26H32O8/c1-14-10-18-17-5-4-15-11-16(27)8-9-24(15,2)23(17)19(28)12-25(18,3)26(14,33)20(29)13-34-22(32)7-6-21(30)31/h8-9,11,14,17-18,23,33H,4-7,10,12-13H2,1-3H3,(H,30,31)/t14-,17-,18-,23+,24-,25-,26-/m0/s1
Names and Synonyms
- (16Β)-21-(3-Carboxy-1-Oxopropoxy)-17-Hydroxy-16-Methylpregna-1,4-Diene-3,11,20-Trione Systematic Name
- Pregna-1,4-diene-3,11,20-trione, 21-(3-carboxy-1-oxopropoxy)-17-hydroxy-16-methyl-, (16β)- Synonym
- Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16β-methyl-, 21-(hydrogen succinate) Synonym
- (16β)-21-(3-Carboxy-1-oxopropoxy)-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione Synonym
- 16β-Methyl-prednisone hemisuccinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.53 g/mol | CAS Common Chemistry |
| 472.5340000000004 g/mol | RDKit | |
| 472.534 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CC(C)C4(O)C(=O)COC(=O)CCC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H32O8/c1-14-10-18-17-5-4-15-11-16(27)8-9-24(15,2)23(17)19(28)12-25(18,3)26(14,33)20(29)13-34-22(32)7-6-21(30)31/h8-9,11,14,17-18,23,33H,4-7,10,12-13H2,1-3H3,(H,30,31)/t14-,17-,18-,23+,24-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSUOIXNBPZQTLB-JINKDHKVSA-N | CAS Common Chemistry |
| Name | (16β)-21-(3-Carboxy-1-oxopropoxy)-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 135.04 Ų | RDKit |
| LogP | 2.4275 | RDKit |
| Molar Refractivity | 119.33860000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6538 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 472.20971798399984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 472.53 g/mol. Edit any field — others recompute live.
