Fastigilin B

Base Information

• Chemical Name: Fastigilin B
• CAS No.: 6995-11-5
• Molecular Formula: C20H26O6
• Molecular Weight: 362.42
• DSSTox Substance ID: DTXSID30331778
• Nikkaji Number: J15.475J
• Wikidata: Q27106605
• Metabolomics Workbench ID: 69205
• ChEMBL ID: CHEMBL1213003
• Mol file: 6995-11-5.mol

Synonyms:Fastigilin B;FASTIGILIIN B;6995-11-5;CHEBI:4982;CHEMBL1213003;NSC176503;[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate;AC1L9CH2;DTXSID30331778;C09451;Q27106605

Chemical Property of Fastigilin B

Chemical Property:

• Vapor Pressure: 1.06E-13mmHg at 25°C
• Melting Point: 259-261 °C
• Boiling Point: 535.5°C at 760 mmHg
• PKA: 13.37±0.70(Predicted)
• Flash Point: 187.3°C
• PSA: 89.90000
• Density: 1.23g/cm³
• LogP: 1.81410
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 362.17293854
• Heavy Atom Count: 26
• Complexity: 703

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C
• Isomeric SMILES: C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C