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]propanoic acid

• ChemBase编号: 209833
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=NOCC(=O)NC(C(=O)O)C)CC[C@]12C
• InChI: InChI=1S/C26H36N2O5/c1-5-26(32)13-10-21-19-7-6-17-14-18(28-33-15-22(29)27-16(2)23(30)31)8-11-24(17,3)20(19)9-12-25(21,26)4/h1,14,16,19-21,32H,6-13,15H2,2-4H3,(H,27,29)(H,30,31)/t16?,19-,20+,21+,24+,25+,26-/m1/s1
• InChIKey: XWTLPRSYBCVQIV-FESRGZGUSA-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]propanoic 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]propanoic acid

登记号

• PubChem SID: 164265743
• PubChem CID: 71753230

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9133084
• LogD (pH = 7.4): -0.50815886
• Log P: 2.1290743
• 摩尔折射率: 123.5856 cm^3
• 极化性: 48.155064 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.2397993

分子性质

产品相关信息

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