({7-[(1R,2R,5S)-2-(morpholin-4-yl)-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoyl}oxy)calcio 7-[(1R,2R,5S)-2-(morpholin-4-yl)-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate hydrate

• ChemBase编号: 154213
• 分子式: C58H70CaN2O11
• 平均质量: 1011.2612
• 单一同位素质量: 1010.46055205
• SMILES: c1ccc(cc1)c1ccc(cc1)CO[C@@H]1[C@@H]([C@H](C(=O)C1)N1CCOCC1)CC/C=C/CCC(=O)O[Ca]OC(=O)CC/C=C/CC[C@@H]1[C@H](C(=O)C[C@@H]1OCc1ccc(cc1)c1ccccc1)N1CCOCC1.O
• Canonical SMILES: O=C(CC/C=C/CC[C@H]1[C@@H](OCc2ccc(cc2)c2ccccc2)CC(=O)[C@@H]1N1CCOCC1)O[Ca]OC(=O)CC/C=C/CC[C@H]1[C@@H](OCc2ccc(cc2)c2ccccc2)CC(=O)[C@@H]1N1CCOCC1.O
• InChI: InChI=1S/2C29H35NO5.Ca.H2O/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);;1H2/q;;+2;/p-2/t2*25-,27-,29+;;/m00../s1
• InChIKey: LPKBPZCMOBTPJA-ADJAKOQISA-L

名称和登记号

名称

• IUPAC标准名: ({7-[(1R,2R,5S)-2-(morpholin-4-yl)-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoyl}oxy)calcio 7-[(1R,2R,5S)-2-(morpholin-4-yl)-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate hydrate
• IUPAC传统名: ({7-[(1R,2R,5S)-2-(morpholin-4-yl)-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoyl}oxy)calcio 7-[(1R,2R,5S)-2-(morpholin-4-yl)-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate hydrate
• 别名: (4Z)-7-[(rel-1S,2S,5R)-5-((1,1′-Biphenyl-4-yl)methoxy)-2-(4-morpholinyl)-3-oxocyclopentyl]- 4-heptenoic acid hemicalcium salt hydrate; AH23848 hemicalcium salt hydrate

登记号

• MDL号: MFCD11045964
• PubChem SID: 24724400; 162248352
• PubChem CID: 71311816

理论计算性质

• LogD (pH = 7.4): 9.269477
• Log P: 9.314
• 摩尔折射率: 271.5772 cm^3
• 极化性: 111.10987 Å^3
• 极化表面积: 130.14 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false
• Acid pKa: 16.720152
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 7.8861446

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL; H2O: insoluble
• 外观: off-white 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: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C29H34NO5 · 0.5 Ca · xH2O

详细说明

Sigma Aldrich - A8227

Biochem/physiol Actions
EP4 prostanoid receptor antagonist with TP blocking activity.
Application
AH23848 is an EP4 prostanoid receptor antagonist with TP blocking activity. AH23848 has also been used to investigate the role of prostaglandin E2 type 4 receptor response to acute oxidant stress in epithelial airway cells.