(12E)-22-hydroxy-20-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase编号: 226677
• 分子式: C32H33NO8
• 平均质量: 559.60632
• 单一同位素质量: 559.22061702
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)C1c2c(c3C(=O)OC(CCCC(=O)CCC/C=C/c3cc2OC(=O)C1)C)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C32H33NO8/c1-18-8-7-11-21(34)10-6-4-5-9-20-15-26-29(30(36)28(20)32(38)40-18)23(17-27(35)41-26)24-14-19-12-13-22(39-3)16-25(19)33(2)31(24)37/h5,9,12-16,18,23,36H,4,6-8,10-11,17H2,1-3H3/b9-5+
• InChIKey: WHZGRPQZFQXLRI-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-20-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC传统名: (12E)-22-hydroxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

登记号

• PubChem SID: 164282587
• PubChem CID: 71753835

理论计算性质

• Acid pKa: 8.924544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.223736
• LogD (pH = 7.4): 5.211223
• Log P: 5.223898
• 摩尔折射率: 153.5157 cm^3
• 极化性: 58.291485 Å^3
• 极化表面积: 119.44 Å^2
• 可自由旋转的化学键: 2
• 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