Unii-870A6Q6xvj

Base Information

• Chemical Name: Unii-870A6Q6xvj
• CAS No.: 384329-61-7
• Deprecated CAS: 339334-40-6,879083-15-5
• Molecular Weight: 879.08
• UNII: 870A6Q6XVJ
• DSSTox Substance ID: DTXSID20433336
• Nikkaji Number: J2.329.447H
• Wikipedia: P57_(glycoside)
• Wikidata: Q7117924
• Metabolomics Workbench ID: 149834
• Mol file: 384329-61-7.mol

Synonyms:p-57As3;UNII-870A6Q6XVJ;384329-61-7;P57as3 [MI];870A6Q6XVJ;P-57;OXYPEUCEDANIN HYDRATE (P);P 57AS3;[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate;P57AS3;P 57;DTXSID20433336;oxypregnane steroidal glycoside P57;C47H74O15;DB06569;Q7117924;3beta-[3-O-Methyl-4-O-[3-O-methyl-4-O-(3-O-methyl-6-deoxy-beta-D-glucopyranosyl)-2,6-dideoxy-beta-D-altropyranosyl]-2,6-dideoxy-beta-D-altropyranosyloxy]-12beta-(tigloyloxy)-14beta-hydroxypregna-5-ene-20-one

Chemical Property of Unii-870A6Q6xvj

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 147-152°
• Boiling Point: 882.7°C at 760 mmHg
• Flash Point: 248.4°C
• Density: 1.25g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 13
• Exact Mass: 878.50277165
• Heavy Atom Count: 62
• Complexity: 1670

Purity/Quality:

98% ^*data from raw suppliers

HOODIA P57AS3 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)OC)C)C7(C1(C(CC7)C(=O)C)C)O
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC)O)OC)OC)C)[C@@]7([C@]1([C@H](CC7)C(=O)C)C)O
• Uses: Appetite suppressant.

Technology Process of Unii-870A6Q6xvj

There total 38 articles about Unii-870A6Q6xvj 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: 90.0%

14β-hydroxypregn-5-ene-12β-tigloyl-20-one-3β-O-(2,4-di-O-acetyl-β-D-thevetopyranosyl)-(1->4)-β-D-cymaropyranosyl-(1->4)-β-D-cymaropyranoside (1393730-55-6) → P57AS3 (384329-61-7)

Guidance literature:

With potassium hydroxide; In methanol; benzene; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1039/c2cc34404a

Reference yield:

14β-hydroxypregn-5-ene-12β-tigloyl-20-one-3β-O-(2,4-di-O-acetyl-β-D-thevetopyranosyl)-(1->4)-α-D-cymaropyranosyl-(1->4)-β-D-cymaropyranoside (1393730-54-5) → 14β-hydroxypregn-5-ene-12β-tigloyl-20-one-3-O-(β-D-thevetopyranosyl)-(1->4)-α-D-cymaropyranosyl-(1->4)-β-D-cymaropyranoside (1393730-56-7,384329-61-7)

Guidance literature:

With potassium hydroxide; In methanol; benzene; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1039/c2cc34404a

Reference yield:

3β-hydroxy-12β-tigloyl-14β-hydroxy-pregn-5-en-20-one → P57AS3 (384329-61-7)

Guidance literature:

Multi-step reaction with 4 steps

1: triphenylphosphinegold(I) triflate / dichloromethane / 4 h / 20 °C / Molecular sieve; Inert atmosphere

2: sodium carbonate / methanol / 5 h / 20 °C / Inert atmosphere

3: triphenylphosphinegold(I) triflate / toluene / 4 h / -40 °C / Molecular sieve; Inert atmosphere

4: potassium hydroxide / methanol; benzene / 0.5 h / 20 °C / Inert atmosphere

With triphenylphosphinegold(I) triflate; sodium carbonate; potassium hydroxide; In methanol; dichloromethane; toluene; benzene;

DOI:10.1039/c2cc34404a

upstream raw materials:

3β-O-(β-D-cymaropyranoside)-14β-hydroxy-pregn-5-ene-12β-tigloyl-20-one

20,20-ethylenedioxy-14β-hydroxy-3-oxo-5β-pregn-12β-acetate

20,20-ethylenedioxy-14β-hydroxy-3-oxopregn-4-ene-12β-acetate

20,20-ethylenedioxypregn-5-ene-3β,12β,14β-triol

Refernces