bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Base Information

• Chemical Name: bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
• CAS No.: 39465-00-4
• Molecular Formula: C44H64O24
• Molecular Weight: 976.96500
• European Community (EC) Number: 254-465-1,255-881-6
• Wikipedia: Crocin
• Mol file: 39465-00-4.mol

Synonyms:?-Crocin;39465-00-4;42553-65-1;SCHEMBL21092330;SCHEMBL21858462;AKOS040749063;LS-15461

Chemical Property of bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Chemical Property:

• PSA: 391.20000
• LogP: -5.22520
• XLogP3: -2.5
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 20
• Exact Mass: 976.37875290
• Heavy Atom Count: 68
• Complexity: 1730

Purity/Quality:

98%Min ^*data from raw suppliers

CROCIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
• Isomeric SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1OC(C(C(C1O)O)O)COC2OC(C(C(C2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3OC(C(C(C3O)O)O)COC4OC(C(C(C4O)O)O)CO)\C