Cortodoxon

11-DEOXYCORTISOL · CORTODOXONE · Deoxycortisol · 11-DEOXY-17-HYDROXYCORTICOSTERONE · 11-DESOXYCORTISOL · 11-deoxyhydrocortisone · 11-desoxyhydrocortisone · 17,21-DIHYDROXYPROGESTERONE

https://huagongshe.com/de/chemical/440707

Identifikatoren & physikalische Daten

CAS No.	152-58-9
Summenformel	C21H30O4
Durchschnittliche Molmasse	346,5 g/mol
Monoisotopische Masse	346,21440944 g/mol
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
PubChem CID	440707
ChEMBL	CHEMBL253144
ChEBI	CHEBI:28324
EC No.	205-805-2
DTXSID	DTXSID8045642
Lokaler Name	Cortodoxon

Chemische & physikalische Eigenschaften

XLogP	2,5
Polarare Oberfläche (TPSA)	74,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	2
Schwere Atome	25
Formalladung	0
Komplexität	652
Lipide	Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SpringerMaterials Properties	Chemical shift
LogP (Verteilungskoeffizient)	3.08
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	215 °C205-208 °C
Physical Description	Solid
Collision Cross Section	187.4 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]187.7 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]187.2 Å² [M+H]+211.4 Å² [M+Na]+
Siedepunkt	401.19°C (rough estimate)
Dichte	1.22±0.1 g/cm3 (20 ºC 760 Torr)
Brechungsindex	120 ° (C=1, Dioxane)
Flammpunkt	9℃
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	Dioxane (Slightly, Heated, Sonicated), DMSO (Slightly), Methanol (Slightly, Heated)44.08mg/L(37 ºC)
pKa (Säurekonstante)	12+-.0.60(Predicted)
Aggregatzustand	Solid
Farbe	White to Off-White
Merck	14,2932
Hauptanwendungen	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	152-58-9(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (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.
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN1230 - class 3 - PG 2 - Methanol, solution
Zollcode	2937.23.5050
RTECS-Nr.	TU5011500
R-Sätze (R)	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,
Gefahrensymbole	F,T
Sicherheitshinweise (S)	24/25-22-45-36/37-16-7
Lagerklasse	11 - Combustible Solids