2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxypropanoic acid

• ChemBase编号: 210797
• 分子式: C26H36N2O6
• 平均质量: 472.57384
• 单一同位素质量: 472.25733688
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C26H36N2O6/c1-4-26(33)12-9-20-18-6-5-16-13-17(28-34-15-22(30)27-21(14-29)23(31)32)7-10-24(16,2)19(18)8-11-25(20,26)3/h1,13,18-21,29,33H,5-12,14-15H2,2-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21?,24+,25+,26-/m1/s1
• InChIKey: LFHYHJHRXQUQHI-SLRMZCFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxypropanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxypropanoic acid

登记号

• PubChem SID: 164266707
• PubChem CID: 71753247

理论计算性质

• Acid pKa: 3.124804
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.27910516
• LogD (pH = 7.4): -1.5999552
• Log P: 1.0289503
• 摩尔折射率: 125.1293 cm^3
• 极化性: 48.805496 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 6
• 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