Isoescin IB

Base Information

• Chemical Name: Isoescin IB
• CAS No.: 219944-46-4
• Molecular Formula: C55H86O24
• Molecular Weight: 1131.2569
• UNII: 63505RAS3F
• Nikkaji Number: J1.009.815G
• Wikidata: Q27263561
• Metabolomics Workbench ID: 140752
• ChEMBL ID: CHEMBL509354
• Mol file: 219944-46-4.mol

Synonyms:isoescin Ib;219944-46-4;Escin ivb;Aescin D;63505RAS3F;UNII-63505RAS3F;Isoescin ib (constituent of horse chestnut) [DSC];beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2Z)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-;isoescine Ib;CHEMBL509354;HY-N0557;MFCD12031630;AKOS040760472;MS-31997;Isoescin ib (constituent of horse chestnut);CS-0009084;Q27263561;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-28-(ACETYLOXY)-16,22,23-TRIHYDROXY-21-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-;2-Butenoic acid, 2-methyl-, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-28-(acetyloxy)-3-[[O-.beta.-D-glucopyranosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->4)]-.beta.-D-glucopyranuronosyl]oxy]-16,22,23-trihydroxyolean-12-en-21-yl ester, (2Z)-

Chemical Property of Isoescin IB

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1148.1°C at 760 mmHg
• PKA: 2.63±0.70(Predicted)
• Flash Point: 314.1°C
• PSA: 388.04000
• Density: 1.46g/cm³
• LogP: -1.32110
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 16
• Exact Mass: 1130.55090361
• Heavy Atom Count: 79
• Complexity: 2300

Purity/Quality:

98%,99%, ^*data from raw suppliers

Isoescin IB ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O

Technology Process of Isoescin IB

There total 2 articles about Isoescin IB 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:

21β-angeloyl-22α-acetylprotoaescigenin-3β-O-[β-D-glucopyranosyl (1-2)][β-D-glucopyranosyl (1-4)]-β-D-glucopyranosiduronic acid → isoescin Ib (219944-46-4)

Guidance literature:

With toluene-4-sulfonic acid; In water; acetonitrile; at 60 ℃; for 3h;

DOI:10.1248/cpb.46.1764

Reference yield:

21β-tigloyl-22α-acetylprotoaescigenin-3β-O-[β-D-glucopyranosyl (1-2)][β-D-glucopyranosyl (1-4)]-β-D-glucopyranosiduronic acid → isoescin Ia (219944-46-4)

Guidance literature:

With toluene-4-sulfonic acid; In water; acetonitrile; at 60 ℃; for 3h;

DOI:10.1248/cpb.46.1764

Refernces