Vernadigin

Base Information

• Chemical Name: Vernadigin
• CAS No.: 30285-47-3
• Molecular Formula: C30H44 O10
• Molecular Weight: 564.6644
• DSSTox Substance ID: DTXSID80331647
• Nikkaji Number: J2.767.275B
• Wikidata: Q27108532
• Metabolomics Workbench ID: 68984
• Mol file: 30285-47-3.mol

Synonyms:Vernadigin;30285-47-3;Strophadogenin 3-O-beta-D-diginoside;C08884;(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;AC1L9BTT;CHEBI:9958;DTXSID80331647;Q27108532

Chemical Property of Vernadigin

Chemical Property:

• Vapor Pressure: 1.53E-26mmHg at 25°C
• Boiling Point: 758.3°Cat760mmHg
• Flash Point: 244.9°C
• PSA: 151.98000
• Density: 1.36g/cm³
• LogP: 1.40410
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 564.29344760
• Heavy Atom Count: 40
• Complexity: 1060

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
• Isomeric SMILES: C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O