(5Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoic acid

• ChemBase编号: 132730
• 分子式: C23H29F3O6
• 平均质量: 458.4679696
• 单一同位素质量: 458.19162331
• SMILES: c1cc(cc(c1)OC[C@H](/C=C/[C@@H]1[C@H](C[C@H]([C@H]1C/C=C\CCCC(=O)O)O)O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@@H]([C@H]1/C=C/[C@@H](COc1cccc(c1)C(F)(F)F)O)O
• InChI: InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m0/s1
• InChIKey: WWSWYXNVCBLWNZ-CHPNCWRZSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoic acid
• IUPAC传统名: (5Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoic acid
• 别名: (±)-16-(3-Trifluoromethylphenoxy)tetranorprostaglandin F2α; Fluprostenol

登记号

• CAS号: 40666-16-8
• EC号: 200-578-6
• MDL号: MFCD03427566
• PubChem SID: 24894969; 162227007
• PubChem CID: 6436637

理论计算性质

• Acid pKa: 4.3552938
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.7469386
• LogD (pH = 7.4): -0.0021406882
• Log P: 2.9199162
• 摩尔折射率: 113.921 cm^3
• 极化性: 42.78994 Å^3
• 极化表面积: 107.22 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

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1170
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11
• 安全公开号: 7-16
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: 98%
• 浓度: 10 mg/mL in ethanol

详细说明

Sigma Aldrich - F8549

Application
Potent FP prostanoid receptor agonist that can be a useful tool for identifying FP receptors in mixed receptor populations.