(4S,12E)-22-methoxy-20-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]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: 227200
• 分子式: C33H38O8
• 平均质量: 562.65002
• 单一同位素质量: 562.25666818
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc(c(OCC(=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)OCC(=C)C
• InChI: InChI=1S/C33H38O8/c1-20(2)19-39-26-15-14-22(16-27(26)37-4)25-18-29(35)41-28-17-23-11-7-6-8-12-24(34)13-9-10-21(3)40-33(36)30(23)32(38-5)31(25)28/h7,11,14-17,21,25H,1,6,8-10,12-13,18-19H2,2-5H3/b11-7+/t21-,25?/m0/s1
• InChIKey: RCGXLXCDPDRLSJ-KSAMBXODSA-N

名称和登记号

名称

• IUPAC标准名: (4S,12E)-22-methoxy-20-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]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)-22-methoxy-20-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]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

登记号

• PubChem SID: 164283110
• PubChem CID: 71754332

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.1666403
• LogD (pH = 7.4): 6.1666403
• Log P: 6.1666403
• 摩尔折射率: 156.2529 cm^3
• 极化性: 60.318302 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6
• 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