2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 214678
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCC(c2ccccc2)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCC(c1ccccc1)O
• InChI: InChI=1S/C28H31NO6/c1-28(2)13-12-20-22(35-28)14-23(25-18-10-6-7-11-19(18)27(32)34-26(20)25)33-16-24(31)29-15-21(30)17-8-4-3-5-9-17/h3-5,8-9,14,21,30H,6-7,10-13,15-16H2,1-2H3,(H,29,31)
• InChIKey: ZDAFHRRAKCHIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164270588
• PubChem CID: 4968055

理论计算性质

• Acid pKa: 13.605995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7588375
• LogD (pH = 7.4): 3.7588372
• Log P: 3.7588375
• 摩尔折射率: 130.8601 cm^3
• 极化性: 50.885563 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds