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

• ChemBase编号: 199844
• 分子式: C26H38N2O7
• 平均质量: 490.58912
• 单一同位素质量: 490.26790157
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CCC(=O)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C26H38N2O7/c1-25-11-9-16(28-35-14-22(30)27-20(24(33)34)6-8-23(31)32)13-15(25)3-4-17-18-5-7-21(29)26(18,2)12-10-19(17)25/h13,17-21,29H,3-12,14H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)/t17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: BKULYGKWNYMZML-XCYADFCOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255754
• PubChem CID: 24747747

理论计算性质

• Acid pKa: 3.0666494
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.382419
• LogD (pH = 7.4): -4.280339
• Log P: 1.5055411
• 摩尔折射率: 126.9062 cm^3
• 极化性: 49.833675 Å^3
• 极化表面积: 145.52 Å^2
• 可自由旋转的化学键: 8
• 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