2-[8-Acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid

Base Information

• Chemical Name: 2-[8-Acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
• CAS No.: 53663-07-3
• Molecular Formula: C27H36 O12
• Molecular Weight: 552.57
• NSC Number: 238183
• Mol file: 53663-07-3.mol

Synonyms:bruceanic acid A

Chemical Property of 2-[8-Acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid

Chemical Property:

• Vapor Pressure: 5.82E-25mmHg at 25°C
• Boiling Point: 735.4°C at 760 mmHg
• Flash Point: 240.5°C
• PSA: 182.96000
• Density: 1.39g/cm³
• LogP: 0.41200
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 552.22067658
• Heavy Atom Count: 39
• Complexity: 1130

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)C
• Isomeric SMILES: CC(C)/C(=C/C(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)/C