6-[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]hexanoic acid

• ChemBase编号: 216649
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C25H31NO7/c1-25(2)11-10-17-18(33-25)13-19(22-15-7-6-8-16(15)24(30)32-23(17)22)31-14-20(27)26-12-5-3-4-9-21(28)29/h13H,3-12,14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: GBYYTQZWNVHZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[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]hexanoic acid
• IUPAC传统名: 6-[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]hexanoic acid

登记号

• PubChem SID: 164272559
• PubChem CID: 16406907

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9554112
• LogD (pH = 7.4): 0.20346583
• Log P: 3.112925
• 摩尔折射率: 120.425 cm^3
• 极化性: 46.767826 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 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