(1r,4r)-4-{[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]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 216318
• 分子式: C27H33NO7
• 平均质量: 483.55342
• 单一同位素质量: 483.2257024
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H33NO7/c1-27(2)11-10-19-20(35-27)12-21(23-17-4-3-5-18(17)26(32)34-24(19)23)33-14-22(29)28-13-15-6-8-16(9-7-15)25(30)31/h12,15-16H,3-11,13-14H2,1-2H3,(H,28,29)(H,30,31)/t15-,16-
• InChIKey: HCTWABHXCAWKAY-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[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]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[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]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164272228
• PubChem CID: 16406706

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.36054
• LogD (pH = 7.4): 0.61612886
• Log P: 3.5571582
• 摩尔折射率: 127.6689 cm^3
• 极化性: 49.71668 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