(4S,12E)-20-(3,4-dimethoxyphenyl)-22-methoxy-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: 227203
• 分子式: C30H34O8
• 平均质量: 522.58616
• 单一同位素质量: 522.22536805
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc(c(cc1)OC)OC)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H34O8/c1-18-9-8-12-21(31)11-7-5-6-10-20-16-25-28(29(36-4)27(20)30(33)37-18)22(17-26(32)38-25)19-13-14-23(34-2)24(15-19)35-3/h6,10,13-16,18,22H,5,7-9,11-12,17H2,1-4H3/b10-6+/t18-,22?/m0/s1
• InChIKey: GCJRAHMLDZVFLC-MNSKWPPGSA-N

名称和登记号

名称

• IUPAC标准名: (4S,12E)-20-(3,4-dimethoxyphenyl)-22-methoxy-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: (4S,12E)-20-(3,4-dimethoxyphenyl)-22-methoxy-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: 164283113
• PubChem CID: 71754335

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.192029
• LogD (pH = 7.4): 5.192029
• Log P: 5.192029
• 摩尔折射率: 142.8082 cm^3
• 极化性: 55.049088 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4
• 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