5alpha-Cholestan-3-one

CHOLESTANONE · CHOLESTAN-3-ONE · 5α-Cholestan-3-one · 5αZK-46023 · 5α-Cholestanone · -Cholestan-3-one · 5à-cholestan-3-one · 5A-CHOLESTAN-3-ONE

Identifikatoren & physikalische Daten

CAS No.	566-88-1
Summenformel	C27H46O
Durchschnittliche Molmasse	386,7 g/mol
Monoisotopische Masse	386,35486609 g/mol
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey	PESKGJQREUXSRR-UXIWKSIVSA-N
PubChem CID	92128
ChEMBL	CHEMBL69941
ChEBI	CHEBI:17762
DTXSID	DTXSID001016294

XLogP	8,9
Polarare Oberfläche (TPSA)	17,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	5
Schwere Atome	28
Formalladung	0
Komplexität	579
Lipide	Lipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
SpringerMaterials Properties	Crystal structure
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	128 - 130 °C128-133 °C
Physical Description	Solid
Siedepunkt	452.9±13.0 °C(Predicted)
Dichte	0.953
Lagerbedingungen	Refrigerator
Löslichkeit	Chloroform (Sparingly)Insoluble in water.
Aggregatzustand	crystalline
Farbe	White to Off-White
BRN	2625580
InChIKey	PESKGJQREUXSRR-UXIWKSIVSA-N
SMILES	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2

Wassergefährdungsklasse (WGK)	3
Sicherheitshinweise (S)	24/25
Lagerklasse	11 - Combustible Solids

It is employed as a intermediate for organic synthesis.