(2R)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-2-phenylacetic acid

• ChemBase编号: 216463
• 分子式: C27H27NO7
• 平均质量: 477.50578
• 单一同位素质量: 477.17875221
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@@H](C(=O)O)c2ccccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C27H27NO7/c1-27(2)12-11-18-19(35-27)13-20(22-16-9-6-10-17(16)26(32)34-24(18)22)33-14-21(29)28-23(25(30)31)15-7-4-3-5-8-15/h3-5,7-8,13,23H,6,9-12,14H2,1-2H3,(H,28,29)(H,30,31)/t23-/m1/s1
• InChIKey: VHTMSGRFJFGNIK-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]-2-phenylacetic acid
• IUPAC传统名: (R)-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164272373
• PubChem CID: 16406789

理论计算性质

• Acid pKa: 3.006082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1775131
• LogD (pH = 7.4): 0.16067155
• Log P: 3.6345432
• 摩尔折射率: 126.1265 cm^3
• 极化性: 48.970726 Å^3
• 极化表面积: 111.16 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