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Molecule
(6Α,11Β)-11,17-Dihydroxy-6-Methylpregna-1,4-Diene-3,20-Dione
CAS: 6870-94-6 · C22H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6870-94-6
- Molecular Formula
- C22H30O4
- Molecular Mass
- 358.48 g/mol
Identifiers
CAS Registry Number
6870-94-6
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
UWMKPWKZGHRUQC-RSWUNGFYSA-N
InChI
InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1
Names and Synonyms
- (6Α,11Β)-11,17-Dihydroxy-6-Methylpregna-1,4-Diene-3,20-Dione Systematic Name
- Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-6-methyl-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17-dihydroxy-6α-methyl- Synonym
- (6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione Synonym
- NSC 125051 Synonym
- 11β,17α-Dihydroxy-6α-methylpregna-1,4-diene-3,20-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.48 g/mol | CAS Common Chemistry |
| 358.4780000000001 g/mol | RDKit | |
| 358.478 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UWMKPWKZGHRUQC-RSWUNGFYSA-N | CAS Common Chemistry |
| Melting Point | 222-231 °C @ Solvent: Acetone, Hexane | CAS Common Chemistry |
| Name | (6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.831200000000001 | RDKit |
| 2.8312 | RDKit | |
| Molar Refractivity | 98.18360000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 358.21440943999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 358.48 g/mol. Edit any field — others recompute live.
