propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-oxo(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-2H15)decyl]cyclopentyl]hept-5-enoate

• ChemBase编号: 179387
• 分子式: C25H44O5
• 平均质量: 424.61386
• 单一同位素质量: 424.31887451
• SMILES: C(=C\CCCC(=O)OC(C)C)\C[C@@H]1[C@@H](CCC(=O)CCCCCCC)[C@@H](C[C@@H]1O)O
• Canonical SMILES: CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(C)C)O
• InChI: InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1
• InChIKey: XXUPXHKCPIKWLR-JHUOEJJVSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-oxo(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-^2H₁₅)decyl]cyclopentyl]hept-5-enoate
• IUPAC传统名: isopropyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-oxo(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-^2H₁₅)decyl]cyclopentyl]hept-5-enoate
• 别名: (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-(3-oxodecyl)cyclopenthyl]-5-heptenoic Acid-d15 Isopropyl Ester; UF-021-d15; Rescula-d15; Unoprostone-d15 Isopropyl Ester

登记号

• PubChem SID: 164235297
• PubChem CID: 46783215

理论计算性质

• Acid pKa: 14.546683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.832984
• LogD (pH = 7.4): 4.832984
• Log P: 4.832984
• 摩尔折射率: 121.6185 cm^3
• 极化性: 47.879482 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: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Light-Yellow Clear Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - U800052

Antiglaucoma; used in treatment of ocular hypertension.

参考文献

• Goh, Y., et al.: Jpn. J. Ophthalmol., 38, 236 (1994)
• Nordmann, J.-P., et al.: Am. J. Ophthalmol., 133, 1 (1994)