(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-14,19-bis(2H3)methyl-2,6,10,23,27,31-hexamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

• ChemBase ID: 172445
• Molecular Formular: C40H56
• Molecular Mass: 536.87264
• Monoisotopic Mass: 536.43820179
• SMILES: C(CC=C(C)C)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
• InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-14,19-bis(^2H₃)methyl-2,6,10,23,27,31-hexamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
• IUPAC Traditional name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-14,19-bis(^2H₃)methyl-2,6,10,23,27,31-hexamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
• Synonyms: ψ,ψ-Carotene-d6; all-trans-Lycopene-d6; C.I. 75125-d6; Lyco Vit-d6; Lycopene 7-d6; Lycored-d6; NSC 407322-d6; Redivivo-d6; trans-Lycopene-d6; Lycopene-d6

Database IDs

• PubChem SID: 164228355
• PubChem CID: 46782091

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.931831
• LogD (pH = 7.4): 11.931831
• Log P: 11.931831
• Molar Refractivity: 197.806 cm^3
• Polarizability: 71.67456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - L487502

Deuterated Lycopene. Carotenoid antioxidant occurring in ripe fruit, especially in tomatoes.

REFERENCES

• Kushwaha, S., et al.: J. Biol. Chem., 245, 4708 (1969)
• Goodwin, T., et al.: Carotenoids, 1971, 577,,,18) Davisson, V; Bioorganic Chem 1986, 14, 46,,,