Isoescin IA

Base Information

• Chemical Name: Isoescin IA
• CAS No.: 219944-39-5
• Molecular Formula: C55H86 O24
• Molecular Weight: 1131.2569
• UNII: 8V9S680B81
• Nikkaji Number: J1.009.814I
• Wikidata: Q27271071
• Metabolomics Workbench ID: 139533
• ChEMBL ID: CHEMBL500473
• Mol file: 219944-39-5.mol

Synonyms:isoescin Ia;219944-39-5;Aescin C;Escin iva;8V9S680B81;UNII-8V9S680B81;Isoescin ia (constituent of horse chestnut) [DSC];beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-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 Ia;(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-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)]-beta-D-glucopyranosiduronic acid;CHEMBL500473;HY-N0556;AKOS040758657;MS-31998;Isoescin ia (constituent of horse chestnut);CS-0009083;D85118;Q27271071;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-28-(ACETYLOXY)-16,22,23-TRIHYDROXY-21-(((2E)-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, (2E)-

Chemical Property of Isoescin IA

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:

99%, ^*data from raw suppliers

Isoescin IA ^*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