Mallogenin-3-o-alpha-L-rhamnopyranoside

Base Information

• Chemical Name: Mallogenin-3-o-alpha-L-rhamnopyranoside
• CAS No.: 17489-40-6
• Molecular Formula: C29H44 O9
• Molecular Weight: 536.73
• DSSTox Substance ID: DTXSID301125690
• Metabolomics Workbench ID: 199207
• Nikkaji Number: J53.673C
• Wikidata: Q27155110
• Mol file: 17489-40-6.mol

Synonyms:Mallogenin-3-o-alpha-L-rhamnopyranoside;CHEBI:81155;DTXSID301125690;Card-20(22)-enolide, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-11,14-dihydroxy-, (3beta,5alpha,11beta)-;C17522;Q27155110

Chemical Property of Mallogenin-3-o-alpha-L-rhamnopyranoside

Chemical Property:

• Vapor Pressure: 1.37E-24mmHg at 25°C
• Boiling Point: 459.1°Cat760mmHg
• PKA: 13.04±0.70(Predicted)
• Flash Point: 195.4°C
• PSA: 145.91000
• Density: 1.13g/cm³
• LogP: 1.42690
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 536.29853298
• Heavy Atom Count: 38
• Complexity: 985

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: A poison.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O

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