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11Α-Hydroxycanrenone
CAS: 192569-17-8 | C22H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
192569-17-8
Molecular Formula:
C22H28O4
Molecular Mass:
356.46 g/mol
Names and Synonyms:
11Α-Hydroxycanrenone
Pregna-4,6-diene-21-carboxylic acid, 11,17-dihydroxy-3-oxo-, γ-lactone, (11α,17α)-
11α-Hydroxycanrenone
Identifiers:
SMILES:
C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChI:
InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 356.46 g/mol | CAS Common Chemistry |
| 356.4620000000003 g/mol | RDKit | |
| 356.19875937599994 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)CCC3C4C=CC5=CC(=O)CCC5(C)C4C(O)CC32C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJTDWMKVQUPGSY-NYTLBARGSA-N | CAS Common Chemistry |
| Name | 11α-Hydroxycanrenone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.599999999999994 Ų | RDKit |
| LogP | 3.340900000000002 | RDKit |
| Molar Refractivity | 96.06280000000005 | RDKit |
