[(4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

Base Information

• Chemical Name: [(4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
• CAS No.: 33853-87-1
• Molecular Formula: C22H28O7
• Molecular Weight: 404.45
• NSC Number: 135025
• Metabolomics Workbench ID: 70869
• ChEMBL ID: CHEMBL1976943
• Mol file: 33853-87-1.mol

Synonyms:EUPATOCUNIN;NSC135025;33853-87-1;C09437;CHEMBL1976943;NSC-135025

Chemical Property of [(4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 563.55°C at 760 mmHg
• Flash Point: 190.84°C
• PSA: 99.13000
• Density: 1.203g/cm³
• LogP: 2.55110
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 404.18350323
• Heavy Atom Count: 29
• Complexity: 802

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1C2C(C=C(C(CC=C(C1O)C)OC(=O)C)C)OC(=O)C2=C
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@H]1C2[C@@H](/C=C(\[C@H](C/C=C(/C1O)\C)OC(=O)C)/C)OC(=O)C2=C