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

• ChemBase编号: 181045
• 分子式: C23H33NO4
• 平均质量: 387.51242
• 单一同位素质量: 387.24095854
• SMILES: [C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)O)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: OC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/b24-16-/t17?,18?,19?,20?,22-,23+/m0/s1
• InChIKey: PPELYUTTZHLIAZ-NNUKRVLSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
• IUPAC传统名: ({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

登记号

• PubChem SID: 164236955
• PubChem CID: 16395116

理论计算性质

• Acid pKa: 4.092519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3748903
• LogD (pH = 7.4): 0.7862604
• Log P: 3.4603567
• 摩尔折射率: 107.0939 cm^3
• 极化性: 41.947376 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds