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Molecule
Etiocholanolone
CAS: 53-42-9 · C19H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53-42-9
- Molecular Formula
- C19H30O2
- Molecular Mass
- 290.45 g/mol
Identifiers
CAS Registry Number
53-42-9
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 Key
QGXBDMJGAMFCBF-BNSUEQOYSA-N
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
Names and Synonyms
- Etiocholanolone Synonym
- Androstan-17-one, 3-hydroxy-, (3α,5β)- Synonym
- 5β-Androstan-17-one, 3α-hydroxy- Synonym
- (3α,5β)-3-Hydroxyandrostan-17-one Synonym
- 5β-Androstan-3α-ol-17-one Synonym
- 5β-Androsterone Synonym
- Etiocholanolone Synonym
- 3α-Hydroxy-5β-androstane-17-one Synonym
- 3α-Hydroxy-5β-androstan-17-one Synonym
- 5-Isoandrosterone Synonym
- Etiocholan-3α-ol-17-one Synonym
- Aetiocholanolone Synonym
- 3α-Etiocholanolone Synonym
- 5β-Androstane-3α-ol-17-one Synonym
- NSC 50908 Synonym
- α-Etiocholanolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.45 g/mol | CAS Common Chemistry |
| 290.447 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 |
| 3.9591 | RDKit | |
| Molar Refractivity | 82.74080000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 290.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 290.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H30O2.
