(2S,3R)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 215196
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C23H29NO7/c1-6-12(2)20(22(27)28)24-17(25)11-29-16-10-15-14(7-8-23(4,5)31-15)21-19(16)13(3)9-18(26)30-21/h9-10,12,20H,6-8,11H2,1-5H3,(H,24,25)(H,27,28)/t12-,20+/m1/s1
• InChIKey: GIVDTQGSLDTLAB-ODXCJYRJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164271106
• PubChem CID: 16405819

理论计算性质

• Acid pKa: 3.1541052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9022648
• LogD (pH = 7.4): -0.23062463
• Log P: 3.2225487
• 摩尔折射率: 112.7032 cm^3
• 极化性: 43.820175 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 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