Escin IIA

Base Information

• Chemical Name: Escin IIA
• CAS No.: 158732-55-9
• Molecular Formula: C54H84 O23
• Molecular Weight: 1101.23
• UNII: 82XHO27XQ8
• Wikidata: Q105166812
• Mol file: 158732-55-9.mol

Synonyms:escin IIa;escin-IIa

Chemical Property of Escin IIA

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1111.853°C at 760 mmHg
• PKA: 2.63±0.70(Predicted)
• Flash Point: 305.474°C
• PSA: 367.81000
• Density: 1.45±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: -0.68200
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 15
• Exact Mass: 1100.54033892
• Heavy Atom Count: 77
• Complexity: 2240

Purity/Quality:

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

Escin IIa ^*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(CO8)O)O)O)C)CO)OC(=O)C
• 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](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C