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

• ChemBase编号: 189730
• 分子式: C23H39NO5
• 平均质量: 409.55946
• 单一同位素质量: 409.28282335
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCC(=O)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC(=O)OC)O
• InChI: InChI=1S/C23H39NO5/c1-3-4-7-10-19(25)15-13-18-14-16-21(26)20(18)11-8-5-6-9-12-22(27)24-17-23(28)29-2/h13,15,18-20,25H,3-12,14,16-17H2,1-2H3,(H,24,27)/b15-13+/t18-,19-,20+/m0/s1
• InChIKey: ICEDJQYHANHREW-JTXTVYCZSA-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}acetate
• IUPAC传统名: methyl 2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}acetate

登记号

• PubChem SID: 164245640
• PubChem CID: 11874068

理论计算性质

• Acid pKa: 12.585014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7806597
• LogD (pH = 7.4): 3.7806575
• Log P: 3.78066
• 摩尔折射率: 114.4526 cm^3
• 极化性: 44.796562 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds