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

• ChemBase编号: 187565
• 分子式: C30H45NO5
• 平均质量: 499.682
• 单一同位素质量: 499.32977355
• SMILES: C(C(=O)OC)(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)Cc1ccccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(C(=O)OC)Cc1ccccc1)O
• InChI: InChI=1S/C30H45NO5/c1-3-4-8-15-25(32)20-18-24-19-21-28(33)26(24)16-11-5-6-12-17-29(34)31-27(30(35)36-2)22-23-13-9-7-10-14-23/h7,9-10,13-14,18,20,24-27,32H,3-6,8,11-12,15-17,19,21-22H2,1-2H3,(H,31,34)/b20-18+/t24-,25-,26+,27?/m0/s1
• InChIKey: NVOWDIQCHAOGBU-XNRGSIPISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243475
• PubChem CID: 16396856

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.00575
• LogD (pH = 7.4): 6.005747
• Log P: 6.0057507
• 摩尔折射率: 143.5655 cm^3
• 极化性: 56.22043 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false
• Acid pKa: 12.420621

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds