N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy}oxan-3-yl]acetamide

• ChemBase编号: 190620
• 分子式: C20H33NO11
• 平均质量: 463.47612
• 单一同位素质量: 463.20536088
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OC(O3)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]3[C@H]2OC(O3)(C)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C20H33NO11/c1-8(23)21-11-13(25)12(24)9(6-22)27-17(11)26-7-10-14-15(30-19(2,3)29-14)16-18(28-10)32-20(4,5)31-16/h9-18,22,24-25H,6-7H2,1-5H3,(H,21,23)/t9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1
• InChIKey: GADCWSZSMWEGDO-RESKGDFSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methoxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methoxy}oxan-3-yl]acetamide

登记号

• PubChem SID: 164246530
• PubChem CID: 16397571

理论计算性质

• Acid pKa: 12.071409
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -1.5865612
• LogD (pH = 7.4): -1.5865692
• Log P: -1.5865608
• 摩尔折射率: 103.852 cm^3
• 极化性: 42.931202 Å^3
• 极化表面积: 154.4 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