1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinoline

• ChemBase编号: 210554
• 分子式: C33H33NO8
• 平均质量: 571.61702
• 单一同位素质量: 571.22061702
• SMILES: n12c(c(c(c1C(=O)c1cc(c(c(c1)OC)OC)OC)C)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(C)c(n2c1c1cc(OC)c(cc1cc2)OC)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H33NO8/c1-18-29(20-9-10-23(36-2)24(14-20)37-3)31-22-17-26(39-5)25(38-4)13-19(22)11-12-34(31)30(18)32(35)21-15-27(40-6)33(42-8)28(16-21)41-7/h9-17H,1-8H3
• InChIKey: QCYBQDOMWXQBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinoline
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinoline

登记号

• PubChem SID: 164266464
• PubChem CID: 1793337

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 5.0355387
• LogD (pH = 7.4): 5.0355387
• Log P: 5.0355387
• 摩尔折射率: 160.4637 cm^3
• 极化性: 64.361 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds