2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

Base Information

Chemical Name:2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
CAS No.:133565-87-4
Molecular Formula:C24H40O5
Molecular Weight:408.57
Hs Code.:
DSSTox Substance ID:DTXSID90928188
Nikkaji Number:J392.573K
Wikidata:Q63398164
Metabolomics Workbench ID:36301
Mol file:133565-87-4.mol

Synonyms:2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid;133565-87-4;(4R)-4-[(2S,3S,5R,7R,8R,9S,10S,13R,14S,17R)-2,3,7-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]pentanoic acid;2b,3a,7a-Trihydroxy-5b-cholanoic acid;2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid;LMST04010059;DTXSID90928188;CHEBI:175282;2b,3a,7a-Trihydroxy-5b-cholanoate;2,3,7-Trihydroxycholan-24-oic acid;2b,3a,7a-Trihydroxy-5b-cholan-24-oate;2beta,3alpha,7alpha-Trihydroxy-5beta-cholanoic acid;Q63398164

Suppliers and Price of 2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

Supply Marketing:

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

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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price

Total 1 raw suppliers

Chemical Property of 2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

Chemical Property:

Vapor Pressure:3.75E-15mmHg at 25°C
Refractive Index:1.558
Boiling Point:565.7°Cat760mmHg
PKA:4.76±0.10(Predicted)
Flash Point:310°C
PSA：97.99000
Density:1.184g/cm³
LogP:3.44870
XLogP3:3.9
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:408.28757437
Heavy Atom Count:29
Complexity:637

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CC(C(C4)O)O)C)O)C
Isomeric SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C

Technology Process of 2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

There total 4 articles about 2beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid 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: 83.0%

: 133565-83-0
2β-acetoxy-7α-formyloxy-3α-hydroxy-5β-cholanoic acid

: 133565-87-4
2β,3α,7α-trihydroxy-5β-cholanoic acid

Guidance literature:: With potassium hydroxide; for 1h; Heating;
DOI:10.1016/0039-128X(91)90060-9

Reference yield:

: 106351-12-6
3-keto-7α-formyloxy-5β-cholan-24-oic acid

: 133565-87-4
2β,3α,7α-trihydroxy-5β-cholanoic acid

Guidance literature:: Multi-step reaction with 4 steps

1: 78 percent / p-toluenesulfonic acid, bromine / dimethylformamide / Ambient temperature

2: 53 percent / KOAc / 0.5 h / Heating

3: 85 percent / tert-butylamine-borane complex / CH₂Cl₂ / 2 h / Ambient temperature

4: 83 percent / 5percent methanolic KOH / 1 h / Heating

With potassium hydroxide; bromine; potassium acetate; borane tert-butylamine; toluene-4-sulfonic acid; In dichloromethane; N,N-dimethyl-formamide;
DOI:10.1016/0039-128X(91)90060-9

Reference yield:

: 106351-13-7
4β-bromo-7α-formyloxy-3-oxo-5β-cholanoic acid

: 133565-87-4
2β,3α,7α-trihydroxy-5β-cholanoic acid

Guidance literature:: Multi-step reaction with 3 steps

1: 53 percent / KOAc / 0.5 h / Heating

2: 85 percent / tert-butylamine-borane complex / CH₂Cl₂ / 2 h / Ambient temperature

3: 83 percent / 5percent methanolic KOH / 1 h / Heating

With potassium hydroxide; potassium acetate; borane tert-butylamine; In dichloromethane;
DOI:10.1016/0039-128X(91)90060-9