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Desoxycortonacetat
DESOXYCORTONE ACETATE · DESOXYCORTICOSTERONE ACETATE · DOCA · DOAC · 3,20-Dioxopregn-4-en-21-yl acetate · doxo · arcort · steraq
Identifikatoren & physikalische Daten
| CAS No. | 56-47-3 |
|---|---|
| Summenformel | C23H32O4 |
| Durchschnittliche Molmasse | 372,5 g/mol |
| Monoisotopische Masse | 372,2300595 g/mol |
| SMILES | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChIKey | VPGRYOFKCNULNK-ACXQXYJUSA-N |
| PubChem CID | 5952 |
| ChEMBL | CHEMBL1200542 |
| ChEBI | CHEBI:34671 |
| EC No. | 200-275-9 |
| DTXSID | DTXSID6022894 |
| Lokaler Name | Desoxycortonacetat |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 60,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 707 |
| Human Drugs | FDA approved drugs -> Active ingredientPharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 196.9 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]193.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]197.1 Ų [M+H]+ |
| Schmelzpunkt | 157°C |
| Siedepunkt | 421.94°C (rough estimate) |
| Dichte | 1.0415 (rough estimate) |
| Brechungsindex | 175 ° (C=1, Dioxane) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | H2O: insoluble4mg/L(25 ºC) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Biologische Quelle | synthetic (organic) |
| Merck | 2901 |
| BRN | 2570798 |
| InChI | InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 |
| InChIKey | VPGRYOFKCNULNK-ACXQXYJUSA-N |
| SMILES | C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)COC(C)=O)CC3)CC2 |
| LogP (Verteilungskoeffizient) | 3.080 |
| CAS Datenbank | 56-47-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH360 (96%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 25 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Repr. 1A (96%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 |
| Zollcode | 2937290000 |
| RTECS-Nr. | HG0525000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Deoxycorticosterone acetate has been used to induce hypertensive pregnancy. It has also been used to investigate the effect of low epicatechin dosing on the cardiovascular function of deoxycorticosterone acetate (DOCA)-salt hypertensive rats.