CAS No.601-53-6,5BETA-CHOLESTAN-3-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	601-53-6
Name:	5BETA-CHOLESTAN-3-ONE
Article Data:	151

Formula:	C₂₇H₄₆O
Molecular Weight:	386.662
Synonyms:	5β-Cholestan-3-one (8CI);(5β,17β)-17-Octylandrostan-3-one;3-Coprostanone;5β-Cholestanone;5β-Coprostan-3-one;Coprostanone;NSC 119031;
EINECS:	210-003-0
Density:	0.953 g/cm³
Melting Point:	62-63 °C
Boiling Point:	452.9 °C at 760 mmHg
Flash Point:	219.3 °C
PSA:	17.07000
LogP:	7.67680

Synthetic route

: 80-97-7, 360-68-9, 516-92-7, 516-95-0, 566-84-7, 14615-12-4, 16720-60-8, 17608-41-2, 18769-46-5, 27409-41-2, 56193-35-2, 57759-49-6, 73465-18-6, 103365-91-9, 105119-51-5
Coprostanol

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With sodium bromate; ruthenium trichloride; tetrabutylammomium bromide In dichloromethane; water at 25℃; for 1.5h;	98%
With oxygen; acetaldehyde; ruthenium trichloride; cobalt(II) acetate Ambient temperature; other reagent: peracetic acid, other catalyst: RuCl3*nH2O;	98%
With tert.-butylhydroperoxide; pentafluorobenzeneseleninic acid In benzene for 4h; Heating;	90%

: 25328-53-4
3,3-ethylenedioxy-5β-cholestane

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With Montmorillonite K 10; water In acetone for 3h; Heating;	97%

: 39854-45-0
1,3-dithiane of cholestanone

A: 557-22-2
1,2-dithiolane

B: 601-53-6
coprostanone

Conditions

Conditions	Yield
With tetrafluoroboric acid; tris(2,2'-bipyridine)iron(III) perchlorate In tetrahydrofuran; water; acetonitrile for 0.0833333h; Ambient temperature;	A n/a B 96%

: 601-57-0
Cholest-4-en-3-one

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With ammonium formate; palladium on activated charcoal In methanol for 1h; Heating;	95%
With sodium dithionite; 2-methyl-5-(prop-1-en-2-yl)cyclohexanone; sodium hydrogencarbonate In 1,4-dioxane at 50℃;	89%
With hydrogen; <((t-Bu)2PH)PdP(t-Bu)2>2 saturated with oxygen In tetrahydrofuran under 760 Torr; for 12h; Ambient temperature;	86%

: 3-nitrocholest-2-ene

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With water; magnesium; cadmium(II) chloride In tetrahydrofuran for 0.25h; Ambient temperature;	95%

: 566-84-7
5β-cholestan-3-ol

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With oxone; 2-iodo-3,4,5,6-tetramethylbenzoic acid In nitromethane at 20℃; for 18h;	92%
With nitroacetic acid ethyl ester; triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran room temperature for 2 h, refluxed for 2 h;	77%
With C55H49N4OP2Ru In toluene under 750.075 Torr; Inert atmosphere; Schlenk technique; Reflux; Green chemistry;	76%
With tetrabutylammonium chlorochromate In chloroform for 32h; Heating;	75%
With jones reagent In acetone for 0.333333h; Ambient temperature;	3.6 mg

: 516-92-7
epicoprostanol

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With osmium(VIII) oxide; acetic acid In diethyl ether for 30h; Ambient temperature;	90%
With cyclohexanone; nickel; toluene

: N-[(5R,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-Dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-(3E)-ylidene]-N'-phenyl-hydrazine

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With BTIB In water; acetonitrile at 0℃; for 0.5h;	85%

: 287389-75-7
4β-Phenylsulfonyl-5β-cholestan-3-one

: 601-53-6
coprostanone

Conditions

Conditions	Yield
With methanol; sodium amalgam In tetrahydrofuran Reduction;	80%

: 601-57-0
Cholest-4-en-3-one

A: 566-88-1
dihydrocholesterone

B: 601-53-6
coprostanone

C: 566-84-7
5β-cholestan-3-ol

Conditions

Conditions	Yield
With hydrogen; Cu/Al2O3 In toluene at 60℃; under 760 Torr;	A 14% B 75% C 5%

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Specification

This chemical is called Cholestan-3-one, (5β)-, and its systematic name is 5-beta-Cholestan-3-one. With the molecular formula of C₂₇H₄₆O, its molecular weight is 386.65. The CAS registry number of this chemical is 601-53-6.

Other characteristics of the Cholestan-3-one, (5β)- can be summarised as followings: (1)ACD/LogP: 9.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.64; (4)ACD/LogD (pH 7.4): 9.64; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 4178283.5; (8)ACD/KOC (pH 7.4): 4178283.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 118.89 cm³; (15)Molar Volume: 405.6 cm³; (16)Polarizability: 47.13×10^-24cm³; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 0.953 g/cm³; (19)Flash Point: 219.3 °C; (20)Enthalpy of Vaporization: 71.22 kJ/mol; (21)Boiling Point: 452.9 °C at 760 mmHg; (22)Vapour Pressure: 2.16E-08 mmHg at 25°C.

Production method of this chemical: The Cholestan-3-one, (5β)- could be obtained by the reactant of cholest-4-en-3-one. This reaction needs the reagent of diethyl ether, platinum. The other condition is Hydrogenation.

Uses of this chemical: The 5b-cholestan-3b-ol could be obtained by the Cholestan-3-one, (5β)-. This reaction needs the reagent of intestine bacteria.

You can still convert the following datas into molecular structure:
1.SMILES: O=C4C[C@H]3CC[C@@H]1[C@H](CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)[C@@]3(C)CC4
2.InChI: InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1
3.InChIKey: PESKGJQREUXSRR-JDIFZLMIBL