(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

Base Information

• Chemical Name: (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
• CAS No.: 156101-08-5
• Molecular Formula: C25H36 O6
• Molecular Weight: 432.55
• UNII: 9L2H75S9XN
• Nikkaji Number: J780.633G
• Wikidata: Q105155304
• Metabolomics Workbench ID: 101848
• ChEMBL ID: CHEMBL3797576
• Mol file: 156101-08-5.mol

Synonyms:erinacine A

Chemical Property of (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

Chemical Property:

• Boiling Point: 610.8±55.0 °C(Predicted)
• PKA: 13.01±0.70(Predicted)
• Density: 1.24±0.1 g/cm3(Predicted)
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 432.25118886
• Heavy Atom Count: 31
• Complexity: 826

Purity/Quality:

99% ^*data from raw suppliers

(+)-ErinacinA ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O
• Isomeric SMILES: CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C=O
• Uses: (+)-Erinacin A is a diterpenoid derivative isolated from the mushroom Hericium erinaceum. It can increase the catecholamine and nerve growth factor (NGF) content in the central nervous system of rats.