3a-Hydroxy-7a,12a-diformyloxy-5b-cholan-24-oic acid

Base Information

• Chemical Name: 3a-Hydroxy-7a,12a-diformyloxy-5b-cholan-24-oic acid
• CAS No.: 64986-86-3
• Molecular Formula: C26H40O7
• Molecular Weight: 464.599
• DSSTox Substance ID: DTXSID90448634
• Wikidata: Q72445832
• Mol file: 64986-86-3.mol

Synonyms:3a-Hydroxy-7a,12a-diformyloxy-5b-cholan-24-oic acid;64986-86-3;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-3-hydroxy-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;DTXSID90448634;A867774;3alpha-hydroxy-7alpha,12alpha-diformyloxy-5beta-cholan-24-oic acid

Chemical Property of 3a-Hydroxy-7a,12a-diformyloxy-5b-cholan-24-oic acid

Chemical Property:

• Melting Point: 96-99 °C
• Boiling Point: 589.9±50.0 °C(Predicted)
• PKA: 4.76±0.10(Predicted)
• PSA: 110.13000
• Density: 1.21
• LogP: 5.08190
• Storage Temp.: 2-8°C
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 464.27740361
• Heavy Atom Count: 33
• Complexity: 755

Purity/Quality:

97% ^*data from raw suppliers

3a-Hydroxy-7a,12a-diformyloxy-5b-cholan-24-oicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)OC=O)OC=O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[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)OC=O)OC=O)C

Technology Process of 3a-Hydroxy-7a,12a-diformyloxy-5b-cholan-24-oic acid

There total 3 articles about 3a-Hydroxy-7a,12a-diformyloxy-5b-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: 81.0%

cholic acid triformate (2097-89-4) → 3α-hydroxy-7α,12α-diformyloxy-5β-cholan-24-oic acid (64986-86-3)

Guidance literature:

cholic acid triformate; With sodium hydroxide; In methanol; water;

With acetic acid; In methanol; water;

DOI:10.1016/j.tetlet.2011.11.027

Reference yield:

cholic acid (81-25-4) → 3α-hydroxy-7α,12α-diformyloxy-5β-cholan-24-oic acid (64986-86-3)

Guidance literature:

Multi-step reaction with 2 steps

1: perchloric acid / 24 h / 55 °C

2: sodium hydroxide / methanol; water

With perchloric acid; sodium hydroxide; In methanol; water;

DOI:10.1016/j.tetlet.2011.11.027

Reference yield:

→ 3α-Hydroxy-7α,12α-diformyloxy-5α-cholan-24-saeure (64986-86-3)

Guidance literature:

entspr. Cholsaeure-triformiat (IV), NH3, H2O;

DOI:10.1016/0039-128X(77)90015-0

upstream raw materials:

cholic acid triformate

cholic acid

Downstream raw materials:

glycocholic acid 3-glucuronide disodium salt

Petromyzonol

methyl 3-oxo-7α,12α-dihydroxy-5α-cholan-24-oate

3-oxo-12α-hydroxy-4,6-choladien-24-oic acid