(4R)-4-[(3R,6S,10R,13R,17R)-3,6-dihydroxy-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

Base Information

• Chemical Name: (4R)-4-[(3R,6S,10R,13R,17R)-3,6-dihydroxy-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
• CAS No.: 83-49-8
• Molecular Formula: C24H40O4
• Molecular Weight: 392.579
• Hs Code.: 29181990
• Metabolomics Workbench ID: 36266
• Wikipedia: Hyodeoxycholic_acid
• Mol file: 83-49-8.mol

Synonyms:3,6-dihydroxy-5alpha-cholanoic acid;hyodeoxycholic acid;hyodeoxycholic acid, (3alpha,5beta,6beta)-isomer;hyodeoxycholic acid, (3alpha,6beta)-isomer;hyodeoxycholic acid, sodium salt;hyodesoxycholic acid;murideoxycholic acid;NaHDC compound;sodium hyodeoxycholate

Chemical Property of (4R)-4-[(3R,6S,10R,13R,17R)-3,6-dihydroxy-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

Chemical Property:

• Appearance/Colour: White or slightly yellow powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 200-201 °C
• Refractive Index: 1.4460 (estimate)
• Boiling Point: 547.1 °C at 760 mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 298.8 °C
• PSA: 77.76000
• Density: 1.128 g/cm³
• LogP: 4.47790
• Storage Temp.: Refrigerator
• Solubility.: Solubility in methanol, very faint turbidity. Slightly soluble i
• Water Solubility.: 5.889mg/L(25 oC)
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.29265975
• Heavy Atom Count: 28
• Complexity: 605

Purity/Quality:

99%, ^*data from raw suppliers

α-HyodeoxycholicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-40
• Safety Statements: 26-36/37/39-36-22-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C
• Uses: Protected β-Hyodeoxycholic Acid (H998105), a potential bile acid metabolite. Labelled Hyodeoxycholic Acid. Unlabelled version is isolated from pig bile. Antitumor agent It is isolated from pig bile. Antitumor agent Labelled β-Hyodeoxycholic Acid

Technology Process of (4R)-4-[(3R,6S,10R,13R,17R)-3,6-dihydroxy-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

There total 36 articles about (4R)-4-[(3R,6S,10R,13R,17R)-3,6-dihydroxy-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 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:

glycohyodeoxycholic acid sodium salt (38411-84-6) → Hyodeoxycholic Acid (83-49-8) + glycine (56-40-6,18875-39-3,25718-94-9)

Guidance literature:

With ethylenediaminetetraacetic acid; chloylglycine hydrolase; 2-hydroxyethanethiol; In phosphate buffer; at 20 ℃; for 3h; pH=8;

DOI:10.1016/j.steroids.2005.10.002

Reference yield:

Sodium; 2-[(R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-ethanesulfonate → Tau (107-35-7) + Hyodeoxycholic Acid (83-49-8)

Guidance literature:

With ethylenediaminetetraacetic acid; chloylglycine hydrolase; 2-hydroxyethanethiol; In phosphate buffer; at 20 ℃; for 3h; pH=8;

DOI:10.1016/j.steroids.2005.10.002

Reference yield:

hyodeoxycholic acid magnesium salt → Hyodeoxycholic Acid (83-49-8)

Guidance literature:

With sulfuric acid; In water; ethyl acetate; at 55 ℃; pH=2;

upstream raw materials:

3α,6α-diacetoxy-12-oxo-5β-cholan-24-oic acid ethyl ester

6-Ketolithocholic acid

3,6-dioxocholanoic acid

7,7-ethanediyldimercapto-3α,6α-dihydroxy-5β-cholan-24-oic acid

Downstream raw materials:

methyl hyodeoxycholate

ethyl hyodeoxycholate

Progesterone

Pregnenolone

Refernces

Reactions of silyl enol ethers and lactone enolates with dimethyl(methylene)ammonium iodide. The bis α methylenation of pre vernolepin and pre vernomenin

10.1021/ja00437a058

The research focuses on the synthesis and reactions of various organic compounds, particularly those derived from Papaver somniferum and berberinoids. The purpose of the research was to explore the oxidation of the N-7 and C-8 bond in tetrahydroprotoberberine base (-)-scoulerine and its impact on the formation of phthalideisoquinoline derivatives, as well as to develop new pathways for the cleavage of the N-7 to C-8 bond in berberinoids. The study also investigated the use of di-methyl(methy1ene)ammonium iodide (7) in Mannich reactions and its potential in steroid synthesis, demonstrating the conversion of vicinal hydroxybutylrolactones into their α-methylene derivatives without the need for hydroxyl protection. The conclusions drawn from the research were that two pathways are available in the laboratory for the cleavage of the N-7 to C-8 bond of berberinoids, one involving the quinone methide route and the other through direct oxidation.

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