1a-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-7a-methyl-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

• ChemBase编号: 172647
• 分子式: C46H64O3
• 平均质量: 664.99856
• 单一同位素质量: 664.48554591
• SMILES: c1ccc2c(c1)C(=O)C1(C(C2=O)(O1)C)C/C=C(/CC/C=C(/CC/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/CC12OC2(C)C(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
• InChI: InChI=1S/C46H64O3/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-46-44(48)42-31-11-10-30-41(42)43(47)45(46,9)49-46/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
• InChIKey: XMZJZPXMMSXDST-LJWNYQGCSA-N

名称和登记号

名称

• IUPAC标准名: 1a-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-7a-methyl-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione
• IUPAC传统名: 1a-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
• 别名: all-E)-2-(3,7,11,15,19,23,27-Heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-1,4-naphth[2,3-b]oxirene-2,7-dione; Vitamin K2(35) Epoxide; Menaquinone K7 Epoxide; Vitamin MK 7 2,3-Epoxide; Menaquinone 7 2,3-Epoxide

登记号

• PubChem SID: 164228557
• PubChem CID: 71749952

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 12.985053
• LogD (pH = 7.4): 12.985053
• Log P: 12.985053
• 摩尔折射率: 215.6463 cm^3
• 极化性: 81.774765 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M218670

Menaquinones are isoprenoid quinones of the naphthalene series and belongs to the K2 Vitamin homologs. Menaquinones were originally discovered as the anti-hemorrhagic factor and now encompasses a variety of physiological processes. Menaquinone 7 2,3-Epoxi

参考文献

• Tabb, M.M., et al.: J. Biol. Chem., 278, 43919 (2003)