4-{[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid

• ChemBase编号: 199201
• 分子式: C31H40N2O5
• 平均质量: 520.6597
• 单一同位素质量: 520.29372239
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C31H40N2O5/c1-19(34)25-10-11-26-24-9-8-22-16-23(12-14-30(22,2)27(24)13-15-31(25,26)3)33-38-18-28(35)32-17-20-4-6-21(7-5-20)29(36)37/h4-7,16,24-27H,8-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24?,25?,26?,27?,30-,31+/m0/s1
• InChIKey: JWCOSNOSGWGQBB-YXBMBZFXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid
• IUPAC传统名: 4-{[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid

登记号

• PubChem SID: 164255111
• PubChem CID: 71753159

理论计算性质

• Acid pKa: 4.211161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.359916
• LogD (pH = 7.4): 1.6925069
• Log P: 4.3781905
• 摩尔折射率: 145.6816 cm^3
• 极化性: 56.398945 Å^3
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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