Allolithocholate

Base Information

• Chemical Name: Allolithocholate
• CAS No.: 2276-94-0
• Molecular Formula: C24H40 O3
• Molecular Weight: 376.58
• Mol file: 2276-94-0.mol

Synonyms:3a-Hydroxy-5a-cholanoic acid;Allolithocholate;3a-Hydroxy-5a-cholanoate;3a-hydroxy-5a-Cholan-24-oate;3a-hydroxy-5a-Cholan-24-oic acid

Chemical Property of Allolithocholate

Chemical Property:

• Vapor Pressure: 1.4E-12mmHg at 25°C
• Melting Point: 204-208 °C
• Boiling Point: 511°Cat760mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 276.9°C
• PSA: 57.53000
• Density: 1.073g/cm³
• LogP: 5.50710
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 376.29774513
• Heavy Atom Count: 27
• Complexity: 574

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
• Isomeric SMILES: C[C@@H](CCC(=O)O)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H](C4)O)C)C

Technology Process of Allolithocholate

There total 27 articles about Allolithocholate 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: 97.0%

methyl 3β-acetyloxy-5β-cholan-24-oate (1255-51-2) → Isolithocholic acid (434-13-9,516-73-4,2276-93-9,2276-94-0,30627-77-1,30627-81-7,35498-67-0,106862-81-1,1534-35-6)

Guidance literature:

With ethanol; potassium hydroxide; for 3h; Reflux; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112083

Reference yield: 91.0%

4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2,2-Dimethyl-propionyloxy)-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester (91509-44-3) → lithocholic acid (434-13-9,516-73-4,1534-35-6,2276-93-9,2276-94-0,30627-77-1,30627-81-7,35498-67-0,106862-81-1)

Guidance literature:

DOI:10.1016/S0040-4039(01)90036-X

Reference yield: 90.0%

(3S,5R,8R,9S,10S,13R,14S,17R)-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 4-nitrobenzoate → Isolithocholic acid (434-13-9,516-73-4,2276-93-9,2276-94-0,30627-77-1,30627-81-7,35498-67-0,106862-81-1,1534-35-6)

Guidance literature:

With potassium hydroxide; In methanol; for 14h; Heating;

DOI:10.1248/bpb.30.1117

upstream raw materials:

4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2,2-Dimethyl-propionyloxy)-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester

3α,7α,12α-trihydroxy-5β-cholanic acid

methyl chlolate

3β-hydroxy-5β.17βH.20ξH-cholen-(14)-oic acid-(24)

Downstream raw materials:

5β.14β.17βH.20ξH-cholen-(3)-oic acid-(24)

methyl 3α-hydroxy-5α-cholan-24-oate

(R)-methyl 4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Lithocholic acid

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