HuagongsheHuagongshe Chemistry Print Report · For research reference only
Etiocholanolone
ETIOCHOLANOLONE · 5BETA-ANDROSTAN-3ALPHA-OL-17-ONE · C04373 · 5β-Androstero · ETIOCHOLANONE · ETIOCHOLANOLON · 5β-Androsterone · 5-Isoandrosterone
Identifiers & Physical Properties
| CAS No. | 53-42-9 |
|---|---|
| Molecular formula | C19H30O2 |
| Average molar mass | 290.4 g/mol |
| Monoisotopic mass | 290.2245802 g/mol |
| 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 |
| InChIKey | QGXBDMJGAMFCBF-BNSUEQOYSA-N |
| PubChem CID | 5880 |
| ChEMBL | CHEMBL85799 |
| ChEBI | CHEBI:28195 |
| DTXSID | DTXSID001018919 |
Chemical & Physical Properties
| XLogP | 3.7 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 21 |
| Formal charge | 0 |
| Complexity | 458 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| Lipids | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202] |
| SpringerMaterials Properties | Chemical shift |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 152 - 154 °C148~150℃ |
| Physical Description | Solid |
| Boiling point | 392.52°C (rough estimate) |
| Density | 0.9731 (rough estimate) |
| Refractive index | 1.5360 (estimate) |
| Flash point | 2℃ |
| Storage conditions | room temp |
| Solubility | DMSO: 100 mg/mL (344.31 mM)20.33mg/L(25 ºC) |
| Physical state | A solid |
| pKa (acidity coefficient) | 15.14±0.60(Predicted) |
| Color | White to off-white |
| BRN | 2217625 |
| 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 |
| InChIKey | QGXBDMJGAMFCBF-BNSUEQOYSA-N |
| SMILES | C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O |
| CAS DataBase Reference | 53-42-9(CAS DataBase Reference) |
| FDA UNII | 97CGB1M48I |
| NIST Chemistry Reference | Androstan-17-one, 3-hydroxy-, (3«alpha»,5«beta»)-(53-42-9) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07,GHS08,GHS09 |
| Signal word | Warning |
| GHS hazard statements | H302-H351-H361fd-H410 |
| GHS precautionary statements | P202-P264-P270-P273-P301+P312-P308+P313 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | F,Xn |
| Risk statements (R) | 11-20/21/22-36 |
| Safety statements (S) | 16-36/37 |
| UN transport number | UN 1648 3 / PGII |
| Water hazard class (WGK) | 3 |
| Storage class | 3 - Flammable liquids |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
Safety & Regulations
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
|---|---|
| Water hazard class (WGK) | 3 |
| UN transport number | UN 1648 3 / PGII |
| Risk statements (R) | 11-20/21/22-36 |
| Signal word | Warning |
| GHS pictogram | GHS07,GHS08,GHS09 |
| Hazard symbols | F,Xn |
| Safety statements (S) | 16-36/37 |
| Storage class | 3 - Flammable liquids |
| GHS hazard statements | H302-H351-H361fd-H410 |
| Hazard class | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
| GHS precautionary statements | P202-P264-P270-P273-P301+P312-P308+P313 |
Applications & Uses
Uses
5β-Androsterone is a metabolite of Testosterone (T155000). β-Androsterone is a stereoisomer of Androsterone (A637535). 5β-Androsterone showed a weak estrogenic action.