Pregnanolone
Grundinformationen
- CAS
128-20-1- Standard-SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
AURFZBICLPNKBZ-YZRLXODZSA-N- Summenformel
- C21H34O2
- Durchschnittliche Molmasse
- 318,5 g/mol
- Monoisotopische Masse
- 318,25588033
Überblick
3alpha-hydroxy-5beta-pregnan-20-one is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a sedative, an intravenous anaesthetic and a human metabolite. It is a 3alpha-hydroxy steroid and a 3-hydroxy-5beta-pregnan-20-one.
Namen und Bezeichner
- Bevorzugter Name
- Pregnanolone
- IUPAC
- 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- Englischer Name
- Eltanolone
- Summenformel
- C21H34O2
- Molmasse
- 318.49
Namen und Synonyme
PregnanoloneELTANOLONE128-20-13alpha-Hydroxy-5beta-pregnan-20-oneEltanolonaPregnan-3alpha-ol-20-oneEltanolonumDTXSID1046342Pregnan-20-one, 3-hydroxy-, (3alpha,5beta)-(3alpha,5beta)-3-hydroxypregnan-20-oneBXO86P3XXWKabi 2213
Weitere Namen anzeigen
5β-Pregnan-3α-ol-20-oneSKF 6455Kabi2213NSC 82867Pregnanolone IIEPIPREGNANOLONE
Kabi-2213SKF-6455NSC-82867Allopregnan-3 beta-ol-20-one1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone3 Hydroxypregnan 20 onePregnan 3alpha ol 20 one3 alpha, 5 beta-Tetrahydroprogesterone
Datenbank-Bezeichner
- CAS
128-20-1- PubChem CID
- 31402
- DTXSID
DTXSID1046342
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,9
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 500
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 149 °C · 149°C
- Siedepunkt
- 397.64 °C · 397.64°C (rough estimate)
- Dichte
- 1.0234 · 1.0234 (rough estimate)
- Brechungsindex
- 1.5344 · 1.5344 (estimate)
- storage temp.
- Store at RT
- Löslichkeit
- Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
- pka
- 15.12 · 15.12±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Biologische Quelle
- synthetic (organic)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesCarc. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- RTECS-Nr.
- TU4384000
- risk_code
- 40
- Toxizität
- LD50 in mice, rats (mg/kg): 66 ± 10, 27.5 ± 2.4 i.v. (Gyermek)
- hazard_code
- Xn
- safety_code
- 22-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Carc. 2
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.
Ergänzende Hinweise
DefinitionChEBI: The 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one.
Zugehörige Reaktionen
6
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