7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide

• ChemBase编号: 188752
• 分子式: C28H43NO3
• 平均质量: 441.64592
• 单一同位素质量: 441.32429424
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCc1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccccc1)O
• InChI: InChI=1S/C28H43NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-26,30H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,29,32)/b19-17+/t24-,25-,26+/m0/s1
• InChIKey: COGZGMNTPXRPRY-NUFLADBHSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide

登记号

• PubChem SID: 164244662
• PubChem CID: 16397180

理论计算性质

• Acid pKa: 15.847844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.169916
• LogD (pH = 7.4): 6.169917
• Log P: 6.169917
• 摩尔折射率: 132.9665 cm^3
• 极化性: 51.787308 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 16
• 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