potassium 5-[(4R,5R)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-1-yl]-1-phenyl-1H,4H,5H,6H-cyclopenta[b]pyrrol-2-yl]pentanoate

• ChemBase编号: 155664
• 分子式: C26H34KNO4
• 平均质量: 463.65076
• 单一同位素质量: 463.21249025
• SMILES: CCCCC[C@@H](C=C[C@@H]1c2cc(n(c2C[C@H]1O)c1ccccc1)CCCCC(=O)[O-])O.[K+]
• Canonical SMILES: CCCCC[C@@H](C=C[C@H]1[C@H](O)Cc2c1cc(n2c1ccccc1)CCCCC(=O)[O-])O.[K+]
• InChI: InChI=1S/C26H35NO4.K/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19;/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31);/q;+1/p-1/t21-,22+,25+;/m0./s1
• InChIKey: UFJDMFZMRXDIKI-SKASSBGPSA-M

名称和登记号

名称

• IUPAC标准名: potassium 5-[(4R,5R)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-1-yl]-1-phenyl-1H,4H,5H,6H-cyclopenta[b]pyrrol-2-yl]pentanoate
• IUPAC传统名: potassium 5-[(4R,5R)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-1-yl]-1-phenyl-4H,5H,6H-cyclopenta[b]pyrrol-2-yl]pentanoate
• 别名: U60,257B; [4R-[4α(1E,3S*),5β]]-1,4,5,6-Tetrahydro-5-hydroxy-4-(3-hydroxy-1-octenyl)-1-phenyl-cyclopenta[b]pyrrole-2-pentanoic acid, potassium salt; Piriprost potassium salt

登记号

• CAS号: 88851-62-1
• MDL号: MFCD02259346
• PubChem SID: 162249802
• PubChem CID: 57369903

理论计算性质

• Acid pKa: 4.569102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.759524
• LogD (pH = 7.4): 0.96363074
• Log P: 3.7378
• 摩尔折射率: 145.6389 cm^3
• 极化性: 48.283752 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 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): C25H32NO4K

详细说明

Sigma Aldrich - P6113

Biochem/physiol Actions
Structural analog of prostaglandin I2 (PGI2) with low IP receptor-mediated activity. Inhibits 5-lipoxygenase.