(2R,3R)-2-{7-[2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase编号: 189435
• 分子式: C26H45NO4
• 平均质量: 435.6398
• 单一同位素质量: 435.33485893
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)C(CO)CCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCCC1CO)O
• InChI: InChI=1S/C26H45NO4/c1-2-3-6-12-23(29)17-15-21-16-18-25(30)24(21)13-7-4-5-8-14-26(31)27-19-10-9-11-22(27)20-28/h15,17,21-24,28-29H,2-14,16,18-20H2,1H3/b17-15+/t21-,22?,23-,24+/m0/s1
• InChIKey: PUWRAXNZOZMMTO-UKLGAOHVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-{7-[2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC传统名: (2R,3R)-2-{7-[2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

登记号

• PubChem SID: 164245345
• PubChem CID: 16397324

理论计算性质

• Acid pKa: 15.094541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6004853
• LogD (pH = 7.4): 4.6004896
• Log P: 4.6004896
• 摩尔折射率: 126.6001 cm^3
• 极化性: 49.435158 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds