sodium 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate hydrate

• ChemBase编号: 154278
• 分子式: C22H30ClNaO7
• 平均质量: 464.91217
• 单一同位素质量: 464.15777526
• SMILES: c1cc(cc(c1)Cl)OC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C/CCCC(=O)[O-])O)O)O.O.[Na+]
• Canonical SMILES: [O-]C(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C@H]([C@@H]1C=C[C@H](COc1cccc(c1)Cl)O)O.O.[Na+]
• InChI: InChI=1S/C22H29ClO6.Na.H2O/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);;1H2/q;+1;/p-1/t16-,18-,19-,20+,21-;;/m1../s1
• InChIKey: ZEQHRVULQBYULU-BRFXSNOJSA-M

名称和登记号

名称

• IUPAC标准名: sodium 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate hydrate
• IUPAC传统名: sodium 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate hydrate
• 别名: (+/-)-16-(3-Chlorophenoxy)-9,11,15R-trihydroxy-17,18,19,20-tetranorprosta-5Z,13E-dien-1-oic acid sodium salt hydrate; (+/-)-Cloprostenol sodium salt hydrate

登记号

• CAS号: 55028-72-3(anhydrous)
• EC号: 259-439-3
• PubChem SID: 24724446; 162248417
• PubChem CID: 71311829

理论计算性质

• Acid pKa: 4.3552938
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4731349
• LogD (pH = 7.4): -0.2759445
• Log P: 2.6461124
• 摩尔折射率: 123.5892 cm^3
• 极化性: 43.43382 Å^3
• 极化表面积: 110.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: light brown powder
• 熔点: 68-70 °C

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60-22-36/37/38
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335-H361
• GHS警示性声明: P261-P281-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H28ClNaO6 · xH2O

详细说明

Sigma Aldrich - C6116

Biochem/physiol Actions
Cloprostenol is a potent FP prostanoid receptor agonist. It is 2- to 3-fold more potent than fluprostenol but less selective. Cloprostenol is similar in potency to PGF2α at EP and TP prostanoid receptors. It is used for the treatment of infertility in sows and gilts.