Laboutein

Base Information

• Chemical Name: Laboutein
• CAS No.: 90042-98-1
• Molecular Formula: C26H36O12
• Molecular Weight: 540.5568
• Mol file: 90042-98-1.mol

Synonyms:Laboutein;(-)-Laboutein;90042-98-1;(1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13S,13aS)-11,12,13a-trihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triacetate;C26-H36-O12;[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12-diacetyloxy-3,16,17-trihydroxy-9-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-14-yl] acetate;Benzo(4,5)cyclodeca(1,2-b)furan-2(1H)-one, 8,9,13-tris(acetyloxy)-3a,8,8a,9,10,11,12,12a,13,13a-decahydro-11,12,13a-trihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-, (1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13S,13aS)-

Chemical Property of Laboutein

Chemical Property:

• Vapor Pressure: 2.15E-19mmHg at 25°C
• Boiling Point: 645.6°Cat760mmHg
• Flash Point: 207.5°C
• Density: 1.38g/cm³
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 540.22067658
• Heavy Atom Count: 38
• Complexity: 1050

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)OC2C1(C(C3C(C(CC(C3(C(C=CC(=C2)CO)OC(=O)C)C)OC(=O)C)O)(C)O)OC(=O)C)O
• Isomeric SMILES: C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@H]3[C@]([C@@H](C[C@@H]([C@@]3([C@H](/C=C\C(=C2)\CO)OC(=O)C)C)OC(=O)C)O)(C)O)OC(=O)C)O