4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}benzoic acid

• ChemBase编号: 187374
• 分子式: C27H39NO5
• 平均质量: 457.60226
• 单一同位素质量: 457.28282335
• SMILES: C(=O)(c1ccc(NC(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)cc1)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)Nc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C27H39NO5/c1-2-3-6-9-23(29)18-14-20-15-19-25(30)24(20)10-7-4-5-8-11-26(31)28-22-16-12-21(13-17-22)27(32)33/h12-14,16-18,20,23-24,29H,2-11,15,19H2,1H3,(H,28,31)(H,32,33)/b18-14+/t20-,23-,24+/m0/s1
• InChIKey: CCUUSOQXZDZSLW-HUHVCOMUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}benzoic acid
• IUPAC传统名: 4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}benzoic acid

登记号

• PubChem SID: 164243284
• PubChem CID: 16396809

理论计算性质

• Acid pKa: 4.1605372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4758315
• LogD (pH = 7.4): 2.7720182
• Log P: 5.831934
• 摩尔折射率: 132.4135 cm^3
• 极化性: 50.403584 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds