7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide

• ChemBase编号: 187346
• 分子式: C28H43NO4
• 平均质量: 457.64532
• 单一同位素质量: 457.31920886
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccc(cc1)O)O
• InChI: InChI=1S/C28H43NO4/c1-2-3-6-9-24(30)18-14-23-15-19-27(32)26(23)10-7-4-5-8-11-28(33)29-21-20-22-12-16-25(31)17-13-22/h12-14,16-18,23-24,26,30-31H,2-11,15,19-21H2,1H3,(H,29,33)/b18-14+/t23-,24-,26+/m0/s1
• InChIKey: UUTGYABDLJLHEO-FAYKSAANSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide

登记号

• PubChem SID: 164243256
• PubChem CID: 16396801

理论计算性质

• Acid pKa: 9.504587
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.866308
• LogD (pH = 7.4): 5.8629713
• Log P: 5.8663516
• 摩尔折射率: 134.9474 cm^3
• 极化性: 52.37781 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 16
• 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