(2R,3R,4R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}oxolan-3-yl benzoate

• ChemBase编号: 183349
• 分子式: C35H30N2O11
• 平均质量: 654.6195
• 单一同位素质量: 654.18495979
• SMILES: n1(c(=O)c(c([nH]c1=O)C)/C=C/C(=O)OC)[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: COC(=O)/C=C/c1c(C)[nH]c(=O)n(c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C35H30N2O11/c1-21-25(18-19-27(38)44-2)30(39)37(35(43)36-21)31-29(48-34(42)24-16-10-5-11-17-24)28(47-33(41)23-14-8-4-9-15-23)26(46-31)20-45-32(40)22-12-6-3-7-13-22/h3-19,26,28-29,31H,20H2,1-2H3,(H,36,43)/b19-18+/t26-,28-,29-,31-/m1/s1
• InChIKey: MKSSQIPSMKGBQX-HDPDVOOBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}oxolan-3-yl benzoate
• IUPAC传统名: (2R,3R,4R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-4-methyl-2,6-dioxo-3H-pyrimidin-1-yl}oxolan-3-yl benzoate

登记号

• PubChem SID: 164239259
• PubChem CID: 16395683

理论计算性质

• Acid pKa: 9.989782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.614213
• LogD (pH = 7.4): 5.6131244
• Log P: 5.614227
• 摩尔折射率: 168.9376 cm^3
• 极化性: 65.08474 Å^3
• 极化表面积: 163.84 Å^2
• 可自由旋转的化学键: 14
• 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