Hydroxydione

HCID 257630CAS 303-01-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: USPYDUPOCUYHQL-VEVMSBRDSA-N
Summenformel: C21H32O3
Durchschnittliche Molmasse: 332,5 g/mol
Monoisotopische Masse: 332,23514488

Überblick

5beta-dihydrodeoxycorticosterone is a 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a primary alpha-hydroxy ketone, a 3-oxo-5beta-steroid, a 21-hydroxy steroid and a 20-oxo steroid. It is functionally related to an 11-deoxycorticosterone. It derives from a hydride of a 5beta-pregnane.

Namen und Bezeichner

Bevorzugter Name: Hydroxydione
IUPAC: (5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Englischer Name: hydroxydione
Summenformel: C21H32O3
Molmasse: 332.48

Namen und Synonyme

Hydroxydione303-01-55beta-dihydrodeoxycorticosteroneViadryl21-hydroxy-5beta-pregnane-3,20-dioneB7VFN88375NSC-8600021-Hydroxy-5 alpha-pregnane-3,20-dioneCHEBI:863845 alpha-dihydro-11-DeoxycorticosteronePregnane-3,20-dione, 21-hydroxy-, (5beta)-RefChem:147168

Weitere Namen anzeigen

Pregnane-3,20-dione, 21-hydroxy-, (5β)-17β-(Hydroxyacetyl)-5β-androstane-3-one

(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo(8.7.0.02,?.011,1?)heptadecan-5-one21-Hydroxy-5beta-pregnan-3,20-dionHydroxydione;(5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one21-Hydroxypregnane-3,20-dione #UNII-B7VFN88375NSC 860005b-Dihydrodeoxycorticosterone

Datenbank-Bezeichner

CAS: 303-01-5
PubChem CID: 257630
DTXSID: DTXSID401027269
ChEBI: CHEBI:86384
UNII: B7VFN88375
Nikkaji: J5.485B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 24
Formalladung: 0
Komplexität: 555

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Endocrine DisruptorsPotential endocrine disrupting compound

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

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

VerwendenHydroxydione is one of the chemicals studied for acute oral toxicity, repellency and hazard potential to species of wild and domestic birds.