2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-3,7,11,16,20,24-hexamethyl-26-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaen-1-yl]-1-(2H3)methyl-3,3-dimethyl(6,6-2H2)cyclohex-1-ene

• ChemBase编号: 165497
• 分子式: C50H68
• 平均质量: 669.07492
• 单一同位素质量: 668.53210218
• SMILES: C1(=C(CCCC1(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/C=C(/C=C/C1=C(CCCC1(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(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C50H68/c1-39(23-15-25-41(3)27-17-29-43(5)33-35-47-45(7)31-19-37-49(47,9)10)21-13-14-22-40(2)24-16-26-42(4)28-18-30-44(6)34-36-48-46(8)32-20-38-50(48,11)12/h13-18,21-30,33-36H,19-20,31-32,37-38H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-33+,36-34+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+
• InChIKey: ODEVCWAIAJCZRJ-MGJPSJOXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-3,7,11,16,20,24-hexamethyl-26-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaen-1-yl]-1-(^2H₃)methyl-3,3-dimethyl(6,6-^2H₂)cyclohex-1-ene
• IUPAC传统名: 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-3,7,11,16,20,24-hexamethyl-26-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaen-1-yl]-1-(^2H₃)methyl-3,3-dimethyl(6,6-^2H₂)cyclohex-1-ene
• 别名: 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-3,7,11,16,20,24-Hexamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25-hexacosatridecaene-1,26-diyl]bis[2,6,6-trimethylcyclohexene-d10; (all-E)-1,1'-(3,7,11,16,20,24-Hexamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25-hexacosatridecaene-1,26-diyl)bis[2,6,6-trimethylcyclohexene-d10; C50-β-Carotene-d10; Decapreno-β-carotene-d10

登记号

• PubChem SID: 162259630
• PubChem CID: 71315233

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 13.7196665
• LogD (pH = 7.4): 13.7196665
• Log P: 13.7196665
• 摩尔折射率: 241.4502 cm^3
• 极化性: 88.1844 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D212902

A labelled anlogue of β-Carotene (C184250). Decapreno-β-carotene is used as an internal standard for the quantification of the hydrocarbon carotenoids by HPLC.

参考文献

• Hemley, R., et al.: Biophysical J., 20, 377 (1977)
• Taylor, R.F, et al.: Methods Enzymol., 67, 233 (1977)