ethyl (3R)-3-hydroxy-2-{[(1S,2S,3Z,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}-15-methylhexadecanoate

• ChemBase编号: 170784
• 分子式: C29H53NO4
• 平均质量: 479.73542
• 单一同位素质量: 479.39745918
• SMILES: C1([C@H]2C/C(=N/C([C@H](O)CCCCCCCCCCCC(C)C)C(=O)OCC)/[C@]([C@@H]1C2)(O)C)(C)C
• Canonical SMILES: CCOC(=O)C([C@@H](CCCCCCCCCCCC(C)C)O)/N=C\1/C[C@H]2C[C@@H]([C@]1(C)O)C2(C)C
• InChI: InChI=1S/C29H53NO4/c1-7-34-27(32)26(30-25-20-22-19-24(28(22,4)5)29(25,6)33)23(31)18-16-14-12-10-8-9-11-13-15-17-21(2)3/h21-24,26,31,33H,7-20H2,1-6H3/b30-25-/t22-,23+,24-,26?,29-/m0/s1
• InChIKey: LDUSWUDQCQIEEW-OLUGRGPDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3R)-3-hydroxy-2-{[(1S,2S,3Z,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}-15-methylhexadecanoate
• IUPAC传统名: ethyl (3R)-3-hydroxy-2-{[(1S,2S,3Z,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}-15-methylhexadecanoate
• 别名: 3-Hydroxy-2-[(E)-[(1S,2S,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-ylidene]amino]-15-methyl-hexadecanoic Acid Ethyl Ester

登记号

• PubChem SID: 164226694
• PubChem CID: 71749130

理论计算性质

• Acid pKa: 13.52636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.2357845
• LogD (pH = 7.4): 7.235905
• Log P: 7.2359066
• 摩尔折射率: 138.7897 cm^3
• 极化性: 55.413166 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Oil