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

• ChemBase编号: 188971
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3ccc(C(=O)O)cc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C29H38N2O5/c1-28-13-11-21(31-36-17-26(33)30-16-18-3-5-19(6-4-18)27(34)35)15-20(28)7-8-22-23-9-10-25(32)29(23,2)14-12-24(22)28/h3-6,15,22-25,32H,7-14,16-17H2,1-2H3,(H,30,33)(H,34,35)/t22?,23?,24?,25?,28-,29-/m0/s1
• InChIKey: HMGVYGVXOSDALV-WEZGQCIMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[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]methyl}benzoic acid
• IUPAC传统名: 4-{[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]methyl}benzoic acid

登记号

• PubChem SID: 164244881
• PubChem CID: 71753123

理论计算性质

• Acid pKa: 4.1948752
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5774956
• LogD (pH = 7.4): 0.9093053
• Log P: 3.6130807
• 摩尔折射率: 137.4061 cm^3
• 极化性: 53.26642 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 6
• 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