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

• ChemBase编号: 220715
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(=O)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NCC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C25H34N2O5/c1-4-25(31)12-9-20-18-6-5-16-13-17(27-32-15-21(28)26-14-22(29)30)7-10-23(16,2)19(18)8-11-24(20,25)3/h1,13,18-20,31H,5-12,14-15H2,2-3H3,(H,26,28)(H,29,30)/t18?,19?,20?,23-,24-,25+/m0/s1
• InChIKey: JQASNYDWCUYKKR-LDGXGUHCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,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]acetic acid
• IUPAC传统名: [2-({[(2R,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]acetic acid

登记号

• PubChem SID: 164276625
• PubChem CID: 42648651

理论计算性质

• Acid pKa: 3.1908154
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.28879413
• LogD (pH = 7.4): -1.0954303
• Log P: 1.5264063
• 摩尔折射率: 119.0917 cm^3
• 极化性: 46.32 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

分子性质

产品相关信息

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