ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate

• ChemBase编号: 133512
• 分子式: C22H38O5
• 平均质量: 382.53412
• 单一同位素质量: 382.27192432
• SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC)O)O)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC)O)O
• InChI: InChI=1S/C22H38O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h6,9,14-15,17-21,23-25H,3-5,7-8,10-13,16H2,1-2H3/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1
• InChIKey: KRDFNHLEMLCWKD-GWSKAPOCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate
• IUPAC传统名: ethyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate
• 别名: Prostaglandin F2α methyl ester

登记号

• CAS号: 33854-16-9
• EC号: 201-185-2
• MDL号: MFCD00133790
• PubChem SID: 162227789; 24898094
• PubChem CID: 6436137

理论计算性质

• Acid pKa: 14.513965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1137564
• LogD (pH = 7.4): 3.1137564
• Log P: 3.1137564
• 摩尔折射率: 109.9884 cm^3
• 极化性: 42.66191 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 15.8 °F; -9 °C

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: 1231
• 德国WGK号: 2
• 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: 11-36-66-67
• 安全公开号: 16-26-29-33
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1231 3/PG 2
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• 浓度: ~5 mg/mL in methyl acetate

详细说明

Sigma Aldrich - P0314

Biochem/physiol Actions
Constricts an isolated human smooth muscle; methyl ester form of prostaglandin F2α which is a luteolytic prostaglandin (induces parturition; pulmonary vasoconstrictor).
包装
Packaged under Argon.