Cortodoxon

11-Deoxycortisol

HCID 440707

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Grundinformationen

CAS: 152-58-9
Standard-SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Summenformel: C21H30O4
Durchschnittliche Molmasse: 346,5 g/mol
Monoisotopische Masse: 346,21440944

Überblick

11-deoxycortisol is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a deoxycortisol and a glucocorticoid.

Namen und Bezeichner

Bevorzugter Name: 11-Deoxycortisol
IUPAC: (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Lokaler Name: Cortodoxon
Englischer Name: CORTEXOLONE
Summenformel: C21H30O4
Molmasse: 346.46

Namen und Synonyme

CORTODOXONE11-Deoxycortisol152-58-9Reichstein's substance S11-Deoxyhydrocortisone17,21-DihydroxyprogesteroneCortisol, 11-deoxy-11-Deoxy-17-hydroxycorticosterone11-deoxycortisone11-Desoxyhydrocortisone17alpha-Hydroxycortexone17-Hydroxy-11-deoxycorticosterone

Weitere Namen anzeigen

Deoxycortisol11-DESOXYCORTISOL4-Pregnene-17a,21-diol-3,20-dione

Pregn-4-ene-3,20-dione, 17,21-dihydroxy-11-DesoxycortisoneSK&F 305011-Desoxy-17-hydroxycorticosteroneNSC-1831711 Deoxycortisol17-alpha-HydroxycortexoneDTXSID8045642

Datenbank-Bezeichner

CAS: 152-58-9
PubChem CID: 440707
DTXSID: DTXSID8045642
ChEMBL: CHEMBL253144
ChEBI: CHEBI:28324
UNII: WDT5SLP0HQ
EC Number: 205-805-2
Nikkaji: J5.867J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 25
Formalladung: 0
Komplexität: 652

Experimentelle und physikochemische Eigenschaften

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

SpringerMaterials PropertiesChemical shift

LogP3.08

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point215 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 205 · 205-208 °C
Siedepunkt: 401.19 °C · 401.19°C (rough estimate)
Dichte: 1.22 · 1.22±0.1 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 120 ° · 120 ° (C=1, Dioxane)
Flammpunkt: 9 ℃ · 9℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Dioxane (Slightly, Heated, Sonicated), DMSO (Slightly), Methanol (Slightly, Heated)
pka: 12 · 12+-.0.60(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: 44.08 mg/L · 44.08mg/L(37 ºC)
Merck: 14 · 14,2932
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@](O)(C(=O)CO)CC3)CC2
CAS Datenbank: 152 · 152-58-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Sicherheitsdaten

wgk: 3
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
hs_code: 2937.23.5050
RTECS-Nr.: TU5011500
risk_code: 11-23/24/25-39/23/24/25
Toxizität: mouse,LD50,intravenous,100mg/kg (100mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04684,
hazard_code: F,T
safety_code: 24/25-22-45-36/37-16-7
Speicherklasse: 11 - Combustible Solids