N-[(2R,3R,4R,5S,6R)-2-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 189902
• 分子式: C22H39NO11
• 平均质量: 493.54516
• 单一同位素质量: 493.25231107
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC(C)C)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](OCC([C@H]2O[C@H]3[C@@H]([C@H]2OCCC(C)C)OC(O3)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25)/t12?,13-,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1
• InChIKey: BUGZMDLMIRKFTB-FJLNKSNXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164245812
• PubChem CID: 16397385

理论计算性质

• Acid pKa: 12.004013
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -1.0349412
• LogD (pH = 7.4): -1.0349506
• Log P: -1.0349408
• 摩尔折射率: 114.8184 cm^3
• 极化性: 47.198326 Å^3
• 极化表面积: 165.4 Å^2
• 可自由旋转的化学键: 10
• 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