Grundinformationen
- CAS
14107-37-0- Standard-SMILES
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC(=O)[C@@H]12- InChIKey
XWYBFXIUISNTQG-VKMGZQQJSA-N- Summenformel
- C21H32O4
- Durchschnittliche Molmasse
- 348,5 g/mol
- Monoisotopische Masse
- 348,2300595
Überblick
RN given refers to (3alpha,5alpha)-isomer
Namen und Bezeichner
- Bevorzugter Name
- Alphadolone
- IUPAC
- (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
- Lokaler Name
- Alfadolon
- Englischer Name
- Alphadolone
- Summenformel
- C21H32O4
- Molmasse
- 348.48
Namen und Synonyme
AlfadoloneAlphadolone14107-37-0AlfadolonaAlfadolonumGR 2/1574OE1C96974EGR-2/15743-alpha,21-Dihydroxy-5-alpha-pregnane-11,20-dioneRefChem:110681237-961-221-Acetoxy-3-alpha-hydroxy-5-alpha-pregnane-11,20-dione
Weitere Namen anzeigen
AalfadoloneMethylalphadoloneAllotetrahydro Compound ‘A’5α-PREGNAN-3α, 21-DIOL-11, 20-DIONE3a,21-Dihydroxy-5a-pregnane-11,20-dione(3α,5α)-3,21-Dihydroxypregnane-11,20-dionePregnane-11,20-dione, 3,21-dihydroxy-, (3α,5α)-3a,21-DihydroxyChemicalbook-5a-pregnane-11,20-dione
3alpha,21-Dihydroxy-5alpha-pregnane-11,20-dione(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-oneAlfadolonum [INN-Latin]Alfadolona [INN-Spanish]AlfadaloneAlfadolone [INN:BAN:DCF]UNII-OE1C96974EEINECS 237-961-2
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 586
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Physikochemische Eigenschaften
- Schmelzpunkt
- 145 °C · >145°C (dec.)
- Siedepunkt
- 508.5 · 508.5±50.0 °C(Predicted)
- Dichte
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 12.95 · 12.95±0.10(Predicted)
- Farbe
- White to Off-White
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Gefahrenhinweise
Regulatory InformationPregnane-11,20-dione, 3,21-dihydroxy-, (3.alpha.,5.alpha.)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.
Endogenous compounds or drugs that affect neuronal excitability through modulation of specific ionotropic receptors (e.g., GABA-A RECEPTORS). Endogenous neurosteroids are steroid hormones de novo synthesized by neurons and glial cells from steroid metabolite precursors (e.g., PREGNENOLONE).
Anwendungen
VerwendenAlphadolone or Alfadolone (INN) is a neuroactive steroid with hypnotic effects. Alphadolone is one of the components of Althesin.
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