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20-Oxopregna-5,16-dien-3-β-ylacetat
DPA · 16-DPA · 3b-Acetoxy-5,16-pregnadien-20-one · 5,16-Pregnadien-3b-ol-20-one acetate · (3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-diMethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate · 16-Denyprasterone ac · 20-Oxopregna-5,16-die · Abiraterone Impurity 64
Identifikatoren & physikalische Daten
| CAS No. | 979-02-2 |
|---|---|
| Summenformel | C23H32O3 |
| Durchschnittliche Molmasse | 356,5 g/mol |
| Monoisotopische Masse | 356,23514488 g/mol |
| SMILES | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1 |
| InChIKey | MZWRIOUCMXPLKV-RFOVXIPZSA-N |
| PubChem CID | 92855 |
| ChEMBL | CHEMBL1761683 |
| ChEBI | CHEBI:34163 |
| EC No. | 213-558-7 |
| DTXSID | DTXSID8057857 |
| Lokaler Name | 20-Oxopregna-5,16-dien-3-β-ylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 702 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 170-178°C |
| Siedepunkt | 464.4±45.0 °C(Predicted) |
| Dichte | 1.11±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Pale Beige |
| InChI | InChI=1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/s3 |
| InChIKey | MZWRIOUCMXPLKV-RFOVXIPZSA-N |
| SMILES | [C@]12(C)CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)C)CC4=CC[C@@]3([H])[C@]1([H])CC=C2C(=O)C |&1:0,4,6,10,19,21,r| |
| CAS Datenbank | 979-02-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 66.7% (4 of 6) of all reports.DangerH360 (16.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P260, P263, P264, P270, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 20-oxopregna-5,16-dien-3-β-yl acetate (EC: 213-558-7) |
| Hazard Classes and Categories | Repr. 1A (16.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| RTECS-Nr. | TU4156200 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
Anwendungen & Verwendung
Verwenden
16-Dehydropregnenolone Acetate is the dehydration product of Pregnenolone Acetate (). 16-Dehydropregnenolone Acetate is used in the preparation of pregnane derivatives and its glycosides as potential anticancer agents.