(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride

Base Information

• Chemical Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride
• CAS No.: 105760-98-3
• Molecular Formula: C31H37 N O12 . Cl H
• Molecular Weight: 652.08
• UNII: 6A2DAQ3ZZW
• DSSTox Substance ID: DTXSID90873361
• Mol file: 105760-98-3.mol

Synonyms:NK 611;NK-611;NK611

Chemical Property of (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride

Chemical Property:

• Vapor Pressure: 4.35E-26mmHg at 25°C
• Boiling Point: 786.9°Cat760mmHg
• Flash Point: 429.7°C
• PSA: 143.84000
• Density: g/cm³
• LogP: 2.70990
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 651.2082533
• Heavy Atom Count: 45
• Complexity: 1020

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O.Cl
• Isomeric SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O.Cl