N-(furan-2-ylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase编号: 209479
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3occc3)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCc1ccco1)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C26H36N2O4/c1-25-11-9-18(28-32-16-24(30)27-15-19-4-3-13-31-19)14-17(25)5-6-20-21-7-8-23(29)26(21,2)12-10-22(20)25/h3-4,13-14,20-23,29H,5-12,15-16H2,1-2H3,(H,27,30)/t20-,21-,22-,23+,25-,26-/m0/s1
• InChIKey: VUKILELVYWEYTE-PDVSWFIFSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide

登记号

• PubChem SID: 164265389
• PubChem CID: 71753224

理论计算性质

• Acid pKa: 12.758406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4284332
• LogD (pH = 7.4): 3.4322498
• Log P: 3.4323003
• 摩尔折射率: 122.5408 cm^3
• 极化性: 47.804466 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds