Allocholesterol

Base Information

• Chemical Name: Allocholesterol
• CAS No.: 517-10-2
• Molecular Formula: C27H46O
• Molecular Weight: 386.662
• UNII: 09BHM92Y0W
• ChEMBL ID: CHEMBL498629
• DSSTox Substance ID: DTXSID70878677
• Metabolomics Workbench ID: 34634
• Nikkaji Number: J15.457A
• Wikidata: Q27148977
• Mol file: 517-10-2.mol

Synonyms:Allocholesterol;Coprostenol;Allocholesterin;Cholest-4-en-3beta-ol;517-10-2;Allocholesterol [MI];4-cholestenol;09BHM92Y0W;4-Cholesten-3beta-ol;NSC-18185;delta4-Cholesten-3beta-ol;3beta-Hydroxycholest-4-ene;UNII-09BHM92Y0W;CHEBI:79839;Cholest-4-en-3-ol, (3beta)-;Cholest-4-en-3-ol, (3.beta.)-;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;Cholest-4-en-3.beta.-ol;CHEMBL498629;SCHEMBL2031788;DTXSID70878677;LMST01010352;.DELTA.4-CHOLESTEN-3.BETA.-OL;Q27148977

Chemical Property of Allocholesterol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 132°
• Refractive Index: 1.5100 (estimate)
• Boiling Point: 481.9°Cat760mmHg
• PKA: 14.40±0.70(Predicted)
• Flash Point: 209.7°C
• PSA: 20.23000
• Density: 0.98g/cm³
• LogP: 8.15950
• XLogP3: 8.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 386.354866087
• Heavy Atom Count: 28
• Complexity: 591

Purity/Quality:

98%min ^*data from raw suppliers

4-CHOLESTEN-3-BETA-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C

Technology Process of Allocholesterol

There total 18 articles about Allocholesterol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

Cholest-4-en-3-one (601-57-0) → 4-cholestene-3-ol (517-10-2,566-90-5,14597-42-3)

Guidance literature:

With hydrogen; H-β zeolite; iridium; In isopropyl alcohol; at 25 ℃; for 0.67h; under 21001.7 Torr;

DOI:10.1002/anie.200352275

Reference yield: 80.0%

Cholest-4-en-3β-yl-trimethylsilylether (53084-65-4) → cholest-4-ene (16732-86-8) + allocholesterol (517-10-2)

Guidance literature:

With sodium tetrahydroborate; nickel dichloride; In diethylene glycol dimethyl ether; for 6h; Ambient temperature;

DOI:10.1016/S0040-4039(01)80820-0

Reference yield:

cholest-4-ene (16732-86-8) → Cholest-4-en-3-one (601-57-0) + 4-cholestene-3-ol (517-10-2,566-90-5,14597-42-3) + (4,5)α-epoxy-5α-cholestan (6079-19-2) + 4β,5β-epoxycholestane-3-one (23044-74-8)

Guidance literature:

With ammonium acetate; dihydrogen peroxide; Mn(III)-porphyrin derivative; In dichloromethane; acetonitrile; at 20 ℃; for 1h; Further byproducts given;

DOI:10.1002/ejoc.200400461

upstream raw materials:

Cholest-4-en-3β-yl-trimethylsilylether

cholest-5-ene-3β,4β-diol cyclic carbonate

hydrogenchloride

chloroform

Downstream raw materials:

cholesta-2,4-diene

Cholest-4-en-3-one

cholest-4-ene

Coprostanol