N-[(2S)-2-hydroxy-2-phenylpropyl]-7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methylheptanamide

• ChemBase编号: 188740
• 分子式: C30H47NO4
• 平均质量: 485.69848
• 单一同位素质量: 485.35050899
• SMILES: [C@](CN(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)C)(c1ccccc1)(O)C
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(C[C@](c1ccccc1)(O)C)C)O
• InChI: InChI=1S/C30H47NO4/c1-4-5-9-16-26(32)21-19-24-20-22-28(33)27(24)17-12-6-7-13-18-29(34)31(3)23-30(2,35)25-14-10-8-11-15-25/h8,10-11,14-15,19,21,24,26-27,32,35H,4-7,9,12-13,16-18,20,22-23H2,1-3H3/b21-19+/t24-,26+,27+,30+/m0/s1
• InChIKey: IKQYKTNRSYLKJV-DTPRSJIUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244650
• PubChem CID: 16397177

理论计算性质

• Acid pKa: 13.930849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.755172
• LogD (pH = 7.4): 5.755173
• Log P: 5.7551737
• 摩尔折射率: 143.7089 cm^3
• 极化性: 56.075554 Å^3
• 极化表面积: 77.84 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