(2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal
BNKY018-PG01 · Bisnorcholeldehyde · KETOBISNORALDEHYDE · Bisnorcholenaldehyde · Progesterone Impurity 7 · Progesterone Impurity 24 · Progesterone EP Impurity I · Didroprogesterone impurity 2
Identifikatoren & physikalische Daten
| CAS No. | 3986-89-8 |
|---|---|
| Summenformel | C22H32O2 |
| Durchschnittliche Molmasse | 328,5 g/mol |
| Monoisotopische Masse | 328,24023026 g/mol |
| SMILES | C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChIKey | XVPJEGGIGJLDQK-HOFZUOGSSA-N |
| PubChem CID | 222811 |
| EC No. | 861-038-9 |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 591 |
| Schmelzpunkt | 159-160 °C |
| Siedepunkt | 459.4±14.0 °C(Predicted) |
| Dichte | 1.07±0.1 g/cm3(Predicted) |
| Löslichkeit | Chloroform (Slightly), Dichloromethane (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 |
| InChIKey | XVPJEGGIGJLDQK-HOFZUOGSSA-N |
| SMILES | C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@@H](C=O)C)CC3)CC2 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH351 (100%): Suspected of causing cancer [Warning Carcinogenicity]H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/32089 |
| Hazard Classes and Categories | Carc. 2 (100%)Repr. 1A (100%)Lact. (100%) |
| Alarmwort | Achtung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H351 |
Anwendungen & Verwendung
Beschreibung
Androstenedione is the main product after phytosterol fermentation by Mycobacteria. Bisnorcholenaldehyde (BA; 3-Oxopregn-4-ene-20-carboxaldehyde) is one of the by-products produced during fermentation. Bisnorcholenaldehyde is an essential intermediate in the production of progesterone, which is used to treat threatened abortion or habitual abortion disease caused by luteal insufficiency. It is a precursor of androgen, estrogen, glucocorticoid and intermediates of steroid hormone synthesis[1]. In addition, BA is used in magnetic-based graphene composites with steroidal diamine dimer as a potential drug in hyperthermia cancer therapy.
Verwenden
Bisnorcholenaldehyde is hydrocarbon derivatives and can be used as reference materials for medical impurities.