ethyl 2-{[(3S,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]formamido}acetate

• ChemBase编号: 183161
• 分子式: C25H25NO12
• 平均质量: 531.4655
• 单一同位素质量: 531.13767525
• SMILES: C1(O[C@H](C(C([C@@H]1O)O)O)Oc1c(c(c2c(=O)cc(oc2c1)c1ccccc1)O)O)C(=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)C1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C25H25NO12/c1-2-35-16(28)10-26-24(34)23-21(32)20(31)22(33)25(38-23)37-15-9-14-17(19(30)18(15)29)12(27)8-13(36-14)11-6-4-3-5-7-11/h3-9,20-23,25,29-33H,2,10H2,1H3,(H,26,34)/t20?,21-,22?,23?,25+/m0/s1
• InChIKey: MVWBYZZUZQBMFZ-ULFWOCBWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(3S,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]formamido}acetate
• IUPAC传统名: ethyl 2-{[(3S,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]formamido}acetate

登记号

• PubChem SID: 164239071
• PubChem CID: 16395630

理论计算性质

• Acid pKa: 8.708922
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): 0.15604843
• LogD (pH = 7.4): 0.13568915
• Log P: 0.15631434
• 摩尔折射率: 127.2469 cm^3
• 极化性: 49.650208 Å^3
• 极化表面积: 201.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds