1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasan-15-yl acetate

Base Information

• Chemical Name: 1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasan-15-yl acetate
• CAS No.: 77648-51-2
• Molecular Formula: C22H30 O9
• Molecular Weight: 438.47
• DSSTox Substance ID: DTXSID10998863
• Mol file: 77648-51-2.mol

Synonyms:DTXSID10998863;1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasan-15-yl acetate;[(1S,4R,5R,6R,7R,8R,11R,14S,17S,18S,19R)-4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-8-yl] acetate

Chemical Property of 1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasan-15-yl acetate

Chemical Property:

• Vapor Pressure: 2.32E-19mmHg at 25°C
• Boiling Point: 645°C at 760 mmHg
• Flash Point: 223.6°C
• PSA: 139.59000
• Density: 1.44g/cm³
• LogP: -0.21230
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 438.18898253
• Heavy Atom Count: 31
• Complexity: 858

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)C)O)(OC5)O)C)O
• Isomeric SMILES: C[C@H]1CC(=O)[C@H]([C@]2(C1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@H]([C@H]4[C@H](C(=O)O3)OC(=O)C)C)O)(OC5)O)C)O