N-[(2S,3R,4R,5S,6R)-2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 188641
• 分子式: C27H29NO10
• 平均质量: 527.51986
• 单一同位素质量: 527.17914613
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCCO3)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C27H29NO10/c1-13-22(15-4-7-18-20(10-15)35-9-3-8-34-18)24(31)17-6-5-16(11-19(17)36-13)37-27-23(28-14(2)30)26(33)25(32)21(12-29)38-27/h4-7,10-11,21,23,25-27,29,32-33H,3,8-9,12H2,1-2H3,(H,28,30)/t21-,23-,25-,26-,27-/m1/s1
• InChIKey: FFFOTTKAGAJIFY-PYOVJYMUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164244551
• PubChem CID: 12044181

理论计算性质

• Acid pKa: 11.862641
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.25306433
• LogD (pH = 7.4): 0.2530513
• Log P: 0.25306472
• 摩尔折射率: 132.6087 cm^3
• 极化性: 51.838573 Å^3
• 极化表面积: 153.01 Å^2
• 可自由旋转的化学键: 5
• 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