3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

• ChemBase编号: 211759
• 分子式: C32H50N2O6
• 平均质量: 558.7492
• 单一同位素质量: 558.36688733
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H50N2O6/c1-29(2)18-20(11-15-39-29)26(17-28(36)37)33-27(35)19-40-34-22-8-12-30(3)21(16-22)6-7-23-24(30)9-13-31(4)25(23)10-14-32(31,5)38/h16,20,23-26,38H,6-15,17-19H2,1-5H3,(H,33,35)(H,36,37)/t20?,23-,24?,25?,26?,30+,31+,32+/m1/s1
• InChIKey: JFBCPEYXJIIHIY-VJTQGVFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164267669
• PubChem CID: 16404057

理论计算性质

• Acid pKa: 4.2814054
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.4882329
• LogD (pH = 7.4): 0.78124654
• Log P: 3.4532611
• 摩尔折射率: 152.9802 cm^3
• 极化性: 60.256573 Å^3
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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