Isorugosin D

Base Information

• Chemical Name: Isorugosin D
• CAS No.: 95457-27-5
• Molecular Formula: C82H58 O52
• Molecular Weight: 1875.30672
• Wikidata: Q105244184
• Mol file: 95457-27-5.mol

Synonyms:Isorugosin D;95457-27-5;beta-D-Glucopyranose, cyclic 4-2:6-2'-((1S)-4-(6-(((4,6-O-(((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate);.beta.-D-Glucopyranose, cyclic 4.fwdarw.2:6.fwdarw.2'-[(1S)-4-[6-[[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranosyl]oxy]carbonyl]-2,3,4-trihydroxyphenoxy]-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate);[pentahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy]-[2,3,4-trihydroxy-6-[pentahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxycarbonyl-phenoxy][?]yl] 2,3,4,5-tetrahydroxybenzoate

Chemical Property of Isorugosin D

Chemical Property:

• PSA: 877.36000
• LogP: 3.73310
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 29
• Hydrogen Bond Acceptor Count: 52
• Rotatable Bond Count: 20
• Exact Mass: 1874.1894121
• Heavy Atom Count: 134
• Complexity: 4120

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C(C6OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C=CC(=C2O)O)C(=O)O1)O)O)O