methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase编号: 154202
• 分子式: C24H40O5
• 平均质量: 408.5714
• 单一同位素质量: 408.28757438
• SMILES: CCCC1(CCC1)[C@@H](C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O
• Canonical SMILES: CCCC1(CCC1)[C@@H](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)O
• InChI: InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/t18-,19-,21-,22-/m1/s1
• InChIKey: XRISENIKJUKIHD-UGESXGAOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• IUPAC传统名: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• 别名: (1R,2R,3R)-3-Hydroxy-2-[(1E,4R)-4-hydroxy-4-(1-propylcyclobutyl)-1-butenyl]-5-oxo-cyclopentaneheptanoic acid methyl ester; (R)-Butaprost

登记号

• CAS号: 69648-38-0
• MDL号: MFCD00867055
• PubChem SID: 162248341; 24724423
• PubChem CID: 5311035

理论计算性质

• Acid pKa: 14.680623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3009944
• LogD (pH = 7.4): 4.300995
• Log P: 4.300995
• 摩尔折射率: 114.9101 cm^3
• 极化性: 45.313213 Å^3
• 极化表面积: 83.83 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

• 溶解度: DMSO: freely soluble; ethanol: freely soluble
• 外观: light yellow oil

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% (HPLC)
• Empirical Formula (Hill Notation): C24H40O5

详细说明

Sigma Aldrich - B6309

Biochem/physiol Actions
(R)-Butaprost is a selective EP2 prostanoid receptor agonist.