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

• ChemBase编号: 186740
• 分子式: C28H47NO3
• 平均质量: 445.67768
• 单一同位素质量: 445.35559437
• SMILES: C(=C\[C@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCC1=CCCCC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCC1=CCCCC1)O
• InChI: InChI=1S/C28H47NO3/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/h12,17,19,24-26,30H,2-11,13-16,18,20-22H2,1H3,(H,29,32)/b19-17+/t24-,25+,26+/m0/s1
• InChIKey: PWPCKRGLIFKYPD-LFYATDHWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242650
• PubChem CID: 16396653

理论计算性质

• Acid pKa: 15.935587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2320995
• LogD (pH = 7.4): 6.2321014
• Log P: 6.2321014
• 摩尔折射率: 134.8719 cm^3
• 极化性: 52.267258 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