(5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide

• ChemBase编号: 72669
• 分子式: C25H37NO4
• 平均质量: 415.56558
• 单一同位素质量: 415.27225867
• SMILES: c1ccc(cc1)CCC(O)/C=C/[C@@H]1[C@H]([C@H](C[C@@H]1O)O)C/C=C\CCCC(=O)NCC
• Canonical SMILES: CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H]([C@@H]1/C=C/C(CCc1ccccc1)O)O
• InChI: InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20?,21-,22-,23+,24+/m1/s1
• InChIKey: AQOKCDNYWBIDND-GLQITXMVSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
• IUPAC传统名: (5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
• 别名: Lumigan; Bimatoprost

登记号

• CAS号: 155206-00-1
• PubChem SID: 162037590
• PubChem CID: 46930987

理论计算性质

• Acid pKa: 14.34702
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.6292617
• LogD (pH = 7.4): 2.6292624
• Log P: 2.6292624
• 摩尔折射率: 122.8312 cm^3
• 极化性: 47.097137 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1407

Research Area: Cardiovascular Disease
Biological Activity:
Bimatoprost  is a prostaglandin analog used topically (as eye drops) to control the progression of glaucoma and in the management of ocular hypertension. It reduces intraocular pressure (IOP) by increasing the outflow of aqueous fluid from the eyes. It has also been used and prescribed off-label to lengthen eyelashes. [1]

参考文献

• http://en.wikipedia.org/wiki/Bimatoprost