N-[4-(furan-2-yl)butan-2-yl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase编号: 187303
• 分子式: C28H45NO4
• 平均质量: 459.6612
• 单一同位素质量: 459.33485893
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NC(CCc1occc1)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(CCc1ccco1)C)O
• InChI: InChI=1S/C28H45NO4/c1-3-4-7-11-24(30)18-16-23-17-20-27(31)26(23)13-8-5-6-9-14-28(32)29-22(2)15-19-25-12-10-21-33-25/h10,12,16,18,21-24,26,30H,3-9,11,13-15,17,19-20H2,1-2H3,(H,29,32)/b18-16+/t22?,23-,24-,26+/m0/s1
• InChIKey: DCGSXJFNFLTPDH-UWXWFTPNSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

登记号

• PubChem SID: 164243213
• PubChem CID: 16396789

理论计算性质

• Acid pKa: 15.331327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.935397
• LogD (pH = 7.4): 5.9353995
• Log P: 5.9354
• 摩尔折射率: 134.5312 cm^3
• 极化性: 52.318775 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 17
• 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