3beta,7alpha-Dihydroxy-5-cholestenoate

Base Information

• Chemical Name: 3beta,7alpha-Dihydroxy-5-cholestenoate
• CAS No.: 115538-84-6
• Molecular Formula: C₂₇H₄₄O₄
• Molecular Weight: 432.644
• DSSTox Substance ID: DTXSID20921748
• Nikkaji Number: J676.104F
• Wikidata: Q27154974
• Mol file: 115538-84-6.mol

Synonyms:3 beta,7 alpha-dihydroxy-5-cholesten-26-oic acid;3,7-dihydroxy-5-cholestenoic acid

Chemical Property of 3beta,7alpha-Dihydroxy-5-cholestenoate

Chemical Property:

• Vapor Pressure: 2.8E-16mmHg at 25°C
• Boiling Point: 588.1°C at 760 mmHg
• PKA: 4.81±0.21(Predicted)
• Flash Point: 323.5°C
• PSA: 77.76000
• Density: 1.12g/cm³
• LogP: 5.42420
• XLogP3: 6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 432.32395988
• Heavy Atom Count: 31
• Complexity: 716

Purity/Quality:

3,7-Dihydroxy-5-cholestenoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

Technology Process of 3beta,7alpha-Dihydroxy-5-cholestenoate

There total 9 articles about 3beta,7alpha-Dihydroxy-5-cholestenoate 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:

(R)-6-((3S,8S,9S,10R,13R,14S,17R)-3-Acetoxy-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-heptanoic acid methyl ester → 3β,7α-dihydroxy-5-cholestenoic acid (115538-84-6) + 3β,7β-dihydroxy-5-cholestenoic acid (115538-84-6)

Guidance literature:

With methanol; potassium hydroxide; at 50 ℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/0039-128X(93)90048-R

Reference yield:

(R)-6-((3S,8S,9S,10R,13R,14S,17R)-3-Acetoxy-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-heptanoic acid methyl ester → 3β,7α-dihydroxy-5-cholestenoic acid (115538-84-6) + 3β,7β-dihydroxy-5-cholestenoic acid (115538-84-6)

Guidance literature:

With methanol; potassium hydroxide; at 50 ℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/0039-128X(93)90048-R

Reference yield:

cholesterol (57-88-5) → 3β,7α-dihydroxycholest-5-en-26-oic acid (115538-84-6)

Guidance literature:

Multi-step reaction with 4 steps

1: cytochrome P₄₅₀ 7A₁ / Enzymatic reaction

2: cytochrome P₄₅₀ 3A₁₁ / Enzymatic reaction

3: sterol oxidase / Enzymatic reaction

4: alpha-methylacyl-CoA racemase / Enzymatic reaction

With cytochrome P₄₅₀ 7A₁; cytochrome P₄₅₀ 3A₁₁; sterol oxidase; alpha-methylacyl-CoA racemase;

DOI:10.1016/j.bbalip.2018.11.006

upstream raw materials:

cholesterol

(3S,7S,8S,9S,10R,13R,14S,17R)-17-((R)-1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

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