Ethyl cholate

Base Information Edit

Chemical Name:Ethyl cholate
CAS No.:47676-48-2
Molecular Formula:C₂₆H₄₄O₅
Molecular Weight:436.632
Hs Code.:
European Community (EC) Number:256-328-1
UNII:1AB03YEQ1S
DSSTox Substance ID:DTXSID50963898
Nikkaji Number:J3.506.134G
Wikidata:Q27252154
Mol file:47676-48-2.mol

Synonyms:ethyl cholate;47676-48-2;cholic acid ethyl ester;UNII-1AB03YEQ1S;1AB03YEQ1S;EINECS 256-328-1;ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;Ethyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate;Ethyl iso-allocholate;5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER;SCHEMBL5428082;DTXSID50963898;FPDXMWHJGOCDQJ-HZAMXZRMSA-N;C26H44O5;AKOS024278936;C26-H44-O5;Ethyl 3,7,12-trihydroxycholan-24-oate;ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate;Ethyl 3,7,12-trihydroxycholan-24-oate #;J3.506.134G;Q27252154;5BETA-CHOLANICACID-3ALPHA,7ALPHA,12ALPHA-TRIOLETHYLESTER;3alpha,7alpha,12alpha-Trihydroxy-5beta-cholane-24-oic acid ethyl ester;5.BETA.-CHOLANIC ACID-3.ALPHA.,7.ALPHA.,12.ALPHA.-TRIOL ETHYL ESTER

Suppliers and Price of Ethyl cholate

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
5-BETA-CHOLANIC ACID-3-ALPHA,7-ALPHA,12-ALPHA-TRIOL ETHYL ESTER 95.00%
5MG
$ 501.24

Total 17 raw suppliers

Chemical Property of Ethyl cholate Edit

Chemical Property:

Boiling Point:552.5 °C at 760 mmHg
Flash Point:176.6 °C
PSA：86.99000
Density:1.129 g/cm³
LogP:3.92720
XLogP3:4.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:436.31887450
Heavy Atom Count:31
Complexity:666

Purity/Quality:

99% ^*data from raw suppliers

5-BETA-CHOLANIC ACID-3-ALPHA,7-ALPHA,12-ALPHA-TRIOL ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Isomeric SMILES:CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Technology Process of Ethyl cholate

There total 25 articles about Ethyl cholate 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: 99.0%

: 64-17-5
ethanol

: 81-25-4
cholic acid

: 15073-99-1,47676-48-2,101230-69-7,101230-70-0
ethyl (3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate

Guidance literature:: With sulfuric acid; for 10h;
DOI:10.1016/j.ejmech.2010.02.006

Reference yield:

: 7α-hydroxy-3,12-dioxo-5β-cholan-24-oic acid ethyl ester

: 15073-99-1,47676-48-2,101230-69-7,101230-70-0
ethyl (3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate

Guidance literature:: With lithium tri-t-butoxyaluminum hydride; In tetrahydrofuran; at 20 ℃; for 5h;

Reference yield:

: C₂₃H₃₄O₃

: 15073-99-1,47676-48-2,101230-69-7,101230-70-0
ethyl (3α,5β,7α,12α)-3,7,12-trihydroxycholan-24-oate

Guidance literature:: Multi-step reaction with 12 steps

1.1: dmap; triethylamine / dichloromethane / 16 h / 20 °C

2.1: boron trifluoride diethyl etherate / dichloromethane / 2 h / 0 - 25 °C

3.1: oxalyl dichloride; dimethyl sulfoxide / dichloromethane / 0.25 h / -78 °C

3.2: 0.75 h / -78 - 15 °C

4.1: sodium hydride / tetrahydrofuran / 0.5 h / 25 °C

4.2: 2 h / 25 °C

5.1: palladium 10% on activated carbon; hydrogen / methanol / 12 h / 15 - 25 °C / 2585.81 Torr

6.1: sodium hydroxide / ethanol / 15 - 30 °C / Inert atmosphere

6.2: 15 - 80 °C

7.1: Jones reagent / acetone / 15 °C

8.1: acetic acid; bromine / 0 - 20 °C

8.2: 2 h / 150 °C

9.1: chloranil; acetic acid / toluene / 2 h / 120 °C

10.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 48 h / 0 °C

11.1: hydrogen; palladium on activated charcoal / pyridine / 16 h / 20 °C / 2585.81 Torr

12.1: lithium tri-t-butoxyaluminum hydride / tetrahydrofuran / 5 h / 20 °C

With dmap; Jones reagent; oxalyl dichloride; palladium 10% on activated carbon; palladium on activated charcoal; boron trifluoride diethyl etherate; hydrogen; bromine; chloranil; sodium hydride; acetic acid; dimethyl sulfoxide; lithium tri-t-butoxyaluminum hydride; triethylamine; 3-chloro-benzenecarboperoxoic acid; sodium hydroxide; In tetrahydrofuran; pyridine; methanol; ethanol; dichloromethane; acetone; toluene; 3.1: |Swern Oxidation / 3.2: |Swern Oxidation / 4.1: |Horner-Wadsworth-Emmons Olefination / 4.2: |Horner-Wadsworth-Emmons Olefination;