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Name |
Cholestan-3-one, (5β)- |
EINECS | 210-003-0 |
CAS No. | 601-53-6 | Density | 0.953 g/cm3 |
PSA | 17.07000 | LogP | 7.67680 |
Solubility | N/A | Melting Point |
62-63 °C |
Formula | C27H46O | Boiling Point | 452.9 °C at 760 mmHg |
Molecular Weight | 386.662 | Flash Point | 219.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
5β-Cholestan-3-one (8CI);(5β,17β)-17-Octylandrostan-3-one;3-Coprostanone;5β-Cholestanone;5β-Coprostan-3-one;Coprostanone;NSC 119031; |
Article Data | 151 |
coprostanone
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% |
3,3-ethylenedioxy-5β-cholestane
coprostanone
Conditions | Yield |
---|---|
With Montmorillonite K 10; water In acetone for 3h; Heating; | 97% |
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% |
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% |
coprostanone
Conditions | Yield |
---|---|
With water; magnesium; cadmium(II) chloride In tetrahydrofuran for 0.25h; Ambient temperature; | 95% |
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 |
Conditions | Yield |
---|---|
With osmium(VIII) oxide; acetic acid In diethyl ether for 30h; Ambient temperature; | 90% |
With cyclohexanone; nickel; toluene |
coprostanone
Conditions | Yield |
---|---|
With BTIB In water; acetonitrile at 0℃; for 0.5h; | 85% |
4β-Phenylsulfonyl-5β-cholestan-3-one
coprostanone
Conditions | Yield |
---|---|
With methanol; sodium amalgam In tetrahydrofuran Reduction; | 80% |
Cholest-4-en-3-one
A
dihydrocholesterone
B
coprostanone
C
5β-cholestan-3-ol
Conditions | Yield |
---|---|
With hydrogen; Cu/Al2O3 In toluene at 60℃; under 760 Torr; | A 14% B 75% C 5% |
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