(2S)-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]propanoic acid

• ChemBase编号: 216384
• 分子式: C22H25NO7
• 平均质量: 415.4364
• 单一同位素质量: 415.16310215
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H25NO7/c1-11(20(25)26)23-17(24)10-28-16-9-15-14(7-8-22(2,3)30-15)19-18(16)12-5-4-6-13(12)21(27)29-19/h9,11H,4-8,10H2,1-3H3,(H,23,24)(H,25,26)/t11-/m0/s1
• InChIKey: KCEPQUNGBKBVEH-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]propanoic acid
• IUPAC传统名: (2S)-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]propanoic acid

登记号

• PubChem SID: 164272294
• PubChem CID: 8016064

理论计算性质

• Acid pKa: 2.8884819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29617476
• LogD (pH = 7.4): -1.2195485
• Log P: 2.2668781
• 摩尔折射率: 106.2625 cm^3
• 极化性: 41.275227 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 5
• 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