(6E,10E,14E,18E)-2-(2H3)methyl-6,10,15,19,23-pentamethyl(1,1,1-2H3)tetracosa-2,6,10,14,18,22-hexaene

• ChemBase ID: 177857
• Molecular Formular: C30H50
• Molecular Mass: 410.718
• Monoisotopic Mass: 410.3912516
• SMILES: C(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
• InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,10E,14E,18E)-2-(^2H₃)methyl-6,10,15,19,23-pentamethyl(1,1,1-^2H₃)tetracosa-2,6,10,14,18,22-hexaene
• IUPAC Traditional name: (6E,10E,14E,18E)-2-(^2H₃)methyl-6,10,15,19,23-pentamethyl(1,1,1-^2H₃)tetracosa-2,6,10,14,18,22-hexaene
• Synonyms: (6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene-d6; 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene-d6; Nikko Squalane EX-d6; Spinacene-d6; Squalen-d6; all-trans-Squalene-d6; trans-Squalene-d6; (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene-d6; (E,E,E,E)-Squalene-d6; Squalene-d6

Database IDs

• PubChem SID: 164233767
• PubChem CID: 71752234

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.422011
• LogD (pH = 7.4): 10.422011
• Log P: 10.422011
• Molar Refractivity: 144.6178 cm^3
• Polarizability: 54.78874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S683802

Labelled analogue of Squalene, a natural triterpene that plays an important role in the synthesis of cholesterol, steroid hormones, and vitamin D in the human body. Squalene is commonly used as a biochemical precursor in the preparation of steroids. Squal

REFERENCES

• Smith, T.J.: Exp. Op. Invest. Drugs, 9, 1841 (2000)
• Bloch, K.E.: Crit. Rev. Biochem. Mol. Biol., 14, 47 (2000)
• Huang, Z.R. et al.: Molecules, 14, 540 (2000)