(3S)-5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

Base Information

• Chemical Name: (3S)-5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
• CAS No.: 117278-74-7
• Molecular Formula: C29H42 O18
• Molecular Weight: 678.642
• UNII: 9WKT543Z4X
• DSSTox Substance ID: DTXSID101045680
• Nikkaji Number: J2.450.425E
• Wikidata: Q104908661
• Wikipedia: Tangshenoside_I
• Mol file: 117278-74-7.mol

Synonyms:tangshenoside I

Chemical Property of (3S)-5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 993.4°Cat760mmHg
• PKA: 4.06±0.10(Predicted)
• Flash Point: 316.4°C
• PSA: 280.82000
• Density: 1.55g/cm³
• LogP: -3.12110
• XLogP3: -2.6
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 16
• Exact Mass: 678.23711449
• Heavy Atom Count: 47
• Complexity: 1020

Purity/Quality:

≥98% ^*data from raw suppliers

TangshenosideI ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: C[C@](CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O