(E)-Aldosecologanin

Base Information

• Chemical Name: (E)-Aldosecologanin
• CAS No.: 471271-55-3
• Molecular Formula: C34H46O19
• Molecular Weight: 758.71764
• DSSTox Substance ID: DTXSID201346295
• Nikkaji Number: J1.678.328E
• Wikidata: Q105173636
• Mol file: 471271-55-3.mol

Synonyms:(E)-Aldosecologanin;(Z)-Aldosecologanin (Centauroside);82474-97-3;Aldosecologanin;471271-55-3;DTXSID201346295;AKOS040762523;FS-8201;methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Chemical Property of (E)-Aldosecologanin

Chemical Property:

• PSA: 286.89000
• LogP: -3.20200
• XLogP3: -2.1
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 16
• Exact Mass: 758.26332923
• Heavy Atom Count: 53
• Complexity: 1410

Purity/Quality:

98%Min ^*data from raw suppliers

(E)-Aldosecologanin 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=COC(C(C1CC=C(C=O)C2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C=C)OC4C(C(C(C(O4)CO)O)O)O
• Isomeric SMILES: COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(\C=O)/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O