1-(2,3,8,9-tetramethoxy-5,12-dimethylchrysen-6-yl)ethan-1-one

• ChemBase编号: 187803
• 分子式: C26H26O5
• 平均质量: 418.48164
• 单一同位素质量: 418.17802393
• SMILES: c12c(c3c(c(c2C)C(=O)C)cc(c(c3)OC)OC)cc(c2c1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(C(=O)C)c(C)c3c(c2cc1OC)cc(c1c3cc(OC)c(c1)OC)C
• InChI: InChI=1S/C26H26O5/c1-13-8-18-17-10-22(29-5)24(31-7)12-20(17)25(15(3)27)14(2)26(18)19-11-23(30-6)21(28-4)9-16(13)19/h8-12H,1-7H3
• InChIKey: DLIGRHKIFRZHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,8,9-tetramethoxy-5,12-dimethylchrysen-6-yl)ethan-1-one
• IUPAC传统名: 1-(2,3,8,9-tetramethoxy-5,12-dimethylchrysen-6-yl)ethanone

登记号

• PubChem SID: 164243713
• PubChem CID: 1773042

理论计算性质

• Acid pKa: 15.924889
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.895481
• LogD (pH = 7.4): 4.895481
• Log P: 4.895481
• 摩尔折射率: 121.7466 cm^3
• 极化性: 50.268307 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds