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

• ChemBase编号: 155588
• 分子式: C26H35F3O6
• 平均质量: 500.5477096
• 单一同位素质量: 500.2385735
• SMILES: CC(C)OC(=O)CCC/C=C/C[C@H]1[C@H](C[C@H]([C@@H]1C=C[C@H](COc1cccc(c1)C(F)(F)F)O)O)O
• Canonical SMILES: CC(OC(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C@H]([C@@H]1C=C[C@H](COc1cccc(c1)C(F)(F)F)O)O)C
• InChI: InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/t19-,21-,22-,23+,24-/m1/s1
• InChIKey: MKPLKVHSHYCHOC-XJUGCWAMSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate; propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate
• IUPAC传统名: isopropyl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate; isopropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate
• 别名: (5E)-7-[(1R,3R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-5-heptenoic Acid 1-Methylethyl Ester; 5,6-trans Travoprost; (±)-16-(m-Trifluoromethylphenoxy)tetranorprostaglandin F2; Travoprost; Fluprostenol isopropyl ester

登记号

• MDL号: MFCD03411995
• PubChem SID: 162249726
• PubChem CID: 71312160

理论计算性质

• Acid pKa: 13.948069
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.839193
• LogD (pH = 7.4): 3.839193
• Log P: 3.839193
• 摩尔折射率: 127.8575 cm^3
• 极化性: 48.49126 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: ethanol solution
• 闪点: 17 °C; 62 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 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: 11-36/37/38
• 安全公开号: 16-26-36
• RID/ADR: UN 1170 3/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C26H35F3O6

详细说明

Sigma Aldrich - F2427

Biochem/physiol Actions
Potent FP prostanoid receptor agonist used in animal models for glaucoma.

Toronto Research Chemicals - T715610

An 5,6-trans isomeric impurity of the selective FP prostaglandin receptor agonist Travoprost (T715600).