3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Base Information

• Chemical Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• CAS No.: 2446-63-1
• Molecular Formula: C35H54O13
• Molecular Weight: 682.8
• Nikkaji Number: J49.613H
• Mol file: 2446-63-1.mol

Synonyms:Glucodigifucoside;2446-63-1;3beta-[(4-O-beta-D-Glucopyranosyl-6-deoxy-L-galactopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide;AKOS040760824

Chemical Property of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Chemical Property:

• Vapor Pressure: 2.64E-35mmHg at 25°C
• Boiling Point: 869.6°C at 760 mmHg
• PKA: 12.89±0.70(Predicted)
• Flash Point: 270.1°C
• PSA: 204.83000
• Density: 1.42g/cm³
• LogP: 0.28030
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 682.35644177
• Heavy Atom Count: 48
• Complexity: 1250

Purity/Quality:

≥98% ^*data from raw suppliers

Glucodigifucoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
• Isomeric SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O