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Etiocholanolone
CAS: 53-42-9 | C19H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53-42-9
Molecular Formula:
C19H30O2
Molecular Mass:
290.45 g/mol
Names and Synonyms:
Etiocholanolone
Androstan-17-one, 3-hydroxy-, (3α,5β)-
5β-Androstan-17-one, 3α-hydroxy-
(3α,5β)-3-Hydroxyandrostan-17-one
5β-Androstan-3α-ol-17-one
5β-Androsterone
Etiocholanolone
3α-Hydroxy-5β-androstane-17-one
3α-Hydroxy-5β-androstan-17-one
5-Isoandrosterone
Etiocholan-3α-ol-17-one
Aetiocholanolone
3α-Etiocholanolone
5β-Androstane-3α-ol-17-one
NSC 50908
α-Etiocholanolone
Identifiers:
SMILES:
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
Key Properties
Melting Point
138.5-139.5 °C
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 | 290.45 g/mol | CAS Common Chemistry |
| 290.447 g/mol | RDKit | |
| 290.2245802 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGXBDMJGAMFCBF-BNSUEQOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5-139.5 °C | CAS Common Chemistry |
| Name | Etiocholanolone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.959100000000003 | RDKit |
| Molar Refractivity | 82.74080000000006 | RDKit |
