methyl 7-{2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoate

• ChemBase编号: 165884
• 分子式: C22H36O4
• 平均质量: 364.51884
• 单一同位素质量: 364.26135963
• SMILES: C1(=C(CCC1=O)/C=C/CC(CCCC)(O)C)CCCCCCC(=O)OC
• Canonical SMILES: CCCCC(C/C=C/C1=C(CCCCCCC(=O)OC)C(=O)CC1)(O)C
• InChI: InChI=1S/C22H36O4/c1-4-5-16-22(2,25)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)26-3/h10-11,25H,4-9,12-17H2,1-3H3/b11-10+
• InChIKey: HHBZJXGYROTGEG-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-{2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoate
• IUPAC传统名: methyl 7-{2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoate
• 别名: (13E)-(+/-)-16-Hydroxy-16-methyl-9-oxoprosta-8(12),13-dien-1-oic Acid Methyl Ester; rac-Misoprostol B1; rac-11-Deoxy-8(12)-dehydro Misoprostol

登记号

• PubChem SID: 162260017
• PubChem CID: 71315438

理论计算性质

• Acid pKa: 19.29647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8173423
• LogD (pH = 7.4): 4.8173423
• Log P: 4.8173423
• 摩尔折射率: 107.0506 cm^3
• 极化性: 41.492405 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D232630

Misoprostol (M368750) impurity.