(3S,3'S,5R,5'R,6R,6'S,9'-cis)-6,7-Didehydro-5',6'-Epoxy-5',6'-Dihydro-B,beta-Carotene-3,3',5(6H)-Triol
[CAS# 14660-91-4]

Identification

• Name: (3S,3'S,5R,5'R,6R,6'S,9'-cis)-6,7-Didehydro-5',6'-Epoxy-5',6'-Dihydro-B,beta-Carotene-3,3',5(6H)-Triol
• Synonyms: (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-Hydroxy-2,2,6-Trimethyl-7-Oxabicyclo[4.1.0]Heptan-1-Yl]-3,7,12,16-Tetramethyl-Octadeca-1,3,5,7,9,11,13,15,17-Nonaenylidene]-1,5,5-Trimethyl-Cyclohexane-1,3-Diol; (3S,5R,6R,3'S,5'R,6'S)-6,7-Didehydro-5',6'-Epoxy-5,6,5',6'-Tetrahydro-Beta,Beta-Carotene-3,5,3'-Triol; Chebi:32446
• Molecular Formula: C₄₀H₅₆O₄
• Molecular Weight: 600.88
• CAS Registry Number: 14660-91-4
• SMILES: [C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C([CH]=[C]=[C]3[C@@](C[C@H](CC3(C)C)O)(O)C)\C)C)C)C
• InChI: 1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1
• InChIKey: PGYAYSRVSAJXTE-CLONMANBSA-N

Properties

• Density: 1.066g/cm³ (Cal.)
• Boiling point: 733.315°C at 760 mmHg (Cal.)
• Flash point: 397.295°C (Cal.)

References

• (1): Alexander V. Ruban, Matthew P. Johnson and Christopher D. P. Duffy. Natural light harvesting: principles and environmental trends, Energy Environ. Sci., 2011, 4, 1643.