Adynerin

Base Information

• Chemical Name: Adynerin
• CAS No.: 35109-93-4
• Molecular Formula: C30H44O7
• Molecular Weight: 516.6662
• UNII: 2197H7M23Y
• DSSTox Substance ID: DTXSID90956547
• Nikkaji Number: J17.928K
• Wikidata: Q27105689
• Metabolomics Workbench ID: 133125
• ChEMBL ID: CHEMBL375720
• Mol file: 35109-93-4.mol

Synonyms:ADYNERIN;35109-93-4;Adynerigenin 3-O-beta-D-diginoside;CHEBI:2497;UNII-2197H7M23Y;2197H7M23Y;3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one;CHEMBL375720;C08845;DTXSID90956547;HY-N2476;AKOS032948895;AC-34560;MS-29596;CS-0022747;ADYNERIGENIN 3-O-.BETA.-D-DIGINOSIDE;D85164;Q27105689;3-[(2,6-dideoxy-3-o-methylhexopyranosyl)oxy]-8,14-epoxycard-20(22)-enolide;CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-3-O-METHYL-.BETA.-D-LYXO-HEXOPYRANOSYL)OXY)-8,14-EPOXY-, (3.BETA.,5.BETA.)-

Chemical Property of Adynerin

Chemical Property:

• Vapor Pressure: 1.59E-20mmHg at 25°C
• Melting Point: 233～234℃
• Boiling Point: 665.1°Cat760mmHg
• PKA: 13.55±0.70(Predicted)
• Flash Point: 214.8°C
• PSA: 86.75000
• Density: 1.25g/cm³
• LogP: 4.29990
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 516.30870374
• Heavy Atom Count: 37
• Complexity: 996

Purity/Quality:

≥98% ^*data from raw suppliers

Adynerin 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)C)C)OC)O
• Isomeric SMILES: C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O