(4S,12E)-22-methoxy-20-{4-[2-(4-methoxyphenyl)ethoxy]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: 228183
• 分子式: C37H40O8
• 平均质量: 612.7087
• 单一同位素质量: 612.27231824
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(CC(=O)O2)c1ccc(cc1)OCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCOc1ccc(cc1)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C
• InChI: InChI=1S/C37H40O8/c1-24-8-7-11-28(38)10-6-4-5-9-27-22-32-35(36(42-3)34(27)37(40)44-24)31(23-33(39)45-32)26-14-18-30(19-15-26)43-21-20-25-12-16-29(41-2)17-13-25/h5,9,12-19,22,24,31H,4,6-8,10-11,20-21,23H2,1-3H3/b9-5+/t24-,31?/m0/s1
• InChIKey: LOATVDFDJZVZRM-WAWZKAQWSA-N

名称和登记号

名称

• IUPAC标准名: (4S,12E)-22-methoxy-20-{4-[2-(4-methoxyphenyl)ethoxy]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-{4-[2-(4-methoxyphenyl)ethoxy]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: 164284093
• PubChem CID: 71755299

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.2051635
• LogD (pH = 7.4): 7.2051635
• Log P: 7.2051635
• 摩尔折射率: 172.1758 cm^3
• 极化性: 66.38371 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7
• 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