4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-phenylbutanoic acid

• ChemBase编号: 187114
• 分子式: C30H45NO5
• 平均质量: 499.682
• 单一同位素质量: 499.32977355
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCC(CC(=O)O)c1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC(c1ccccc1)CC(=O)O)O
• InChI: InChI=1S/C30H45NO5/c1-2-3-7-14-26(32)19-17-24-18-20-28(33)27(24)15-10-4-5-11-16-29(34)31-22-25(21-30(35)36)23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-27,32H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,31,34)(H,35,36)/b19-17+/t24-,25?,26-,27+/m0/s1
• InChIKey: BCWZCWMWSGDIOB-PREHTWNESA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-phenylbutanoic acid
• IUPAC传统名: 4-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}-3-phenylbutanoic acid

登记号

• PubChem SID: 164243024
• PubChem CID: 16396741

理论计算性质

• Acid pKa: 4.5359097
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6515117
• LogD (pH = 7.4): 2.8794866
• Log P: 5.6592164
• 摩尔折射率: 143.7045 cm^3
• 极化性: 55.965687 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds