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(6Α,11Β)-11,17-Dihydroxy-6-Methylpregna-1,4-Diene-3,20-Dione
CAS: 6870-94-6 | C22H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6870-94-6
Molecular Formula:
C22H30O4
Molecular Mass:
358.48 g/mol
Names and Synonyms:
(6Α,11Β)-11,17-Dihydroxy-6-Methylpregna-1,4-Diene-3,20-Dione
Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-6-methyl-, (6α,11β)-
Pregna-1,4-diene-3,20-dione, 11β,17-dihydroxy-6α-methyl-
(6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione
NSC 125051
11β,17α-Dihydroxy-6α-methylpregna-1,4-diene-3,20-dione
Identifiers:
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:
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
Key Properties
Melting Point
222-231 °C @ Solvent: Acetone, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.48 g/mol | CAS Common Chemistry |
| 358.4780000000001 g/mol | RDKit | |
| 358.21440943999994 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 |
| Molar Refractivity | 98.18360000000004 | RDKit |
