(4S,12E)-22-methoxy-20-[4-methoxy-3-(propan-2-yloxy)phenyl]-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: 227061
• 分子式: C32H38O8
• 平均质量: 550.63932
• 单一同位素质量: 550.25666818
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc(OC(C)C)c(cc1)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(C)C)OC
• InChI: InChI=1S/C32H38O8/c1-19(2)38-26-16-21(14-15-25(26)36-4)24-18-28(34)40-27-17-22-11-7-6-8-12-23(33)13-9-10-20(3)39-32(35)29(22)31(37-5)30(24)27/h7,11,14-17,19-20,24H,6,8-10,12-13,18H2,1-5H3/b11-7+/t20-,24?/m0/s1
• InChIKey: FGJBFSPYUZKUJZ-QQNHLCPYSA-N

名称和登记号

名称

• IUPAC标准名: (4S,12E)-22-methoxy-20-[4-methoxy-3-(propan-2-yloxy)phenyl]-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-isopropoxy-4-methoxyphenyl)-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: 164282971
• PubChem CID: 71754199

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.965412
• LogD (pH = 7.4): 5.965412
• Log P: 5.965412
• 摩尔折射率: 151.9756 cm^3
• 极化性: 58.72379 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5
• 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