benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate

• ChemBase编号: 170712
• 分子式: C27H40F2O5
• 平均质量: 482.6003064
• 单一同位素质量: 482.28438082
• SMILES: C(CC(C(CCCC)(F)F)O)[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O
• Canonical SMILES: CCCCC(C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)O)(F)F
• InChI: InChI=1S/C27H40F2O5/c1-2-3-17-27(28,29)25(32)16-15-22-21(23(30)18-24(22)31)13-9-4-5-10-14-26(33)34-19-20-11-7-6-8-12-20/h6-8,11-12,21-22,24-25,31-32H,2-5,9-10,13-19H2,1H3/t21-,22-,24-,25?/m1/s1
• InChIKey: RPXJEOQZOUXYRP-HVIZWMAQSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
• IUPAC传统名: benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
• 别名: (11α)-16,16-Difluoro-11,15-dihydroxy-9-oxoprostan Phenylmethyl Ester; 15-Hydroxy Lubiprostone Phenylmethyl Ester

登记号

• PubChem SID: 164226622
• PubChem CID: 71749097

理论计算性质

• Acid pKa: 12.625422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.6909456
• LogD (pH = 7.4): 5.6909432
• Log P: 5.6909456
• 摩尔折射率: 126.915 cm^3
• 极化性: 49.784126 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetonitrile; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colorless oil

详细说明

Toronto Research Chemicals - H943895

Protected Hydroxy Lubiprostone (H943890), a halogenated bioactive lipid.

参考文献

• Dalemans, W., et al.: Nature, 354, 526 (1991)
• Sakai, H., et al.: J. Biol. Chem., 270, 18781 (1991)
• Chan, L., et al.: Biology Reprod., 60, 374 (1991)