(1S,2R,6R,8S,9R)-N-dodecyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase编号: 186618
• 分子式: C24H43NO6
• 平均质量: 441.60132
• 单一同位素质量: 441.3090381
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCCCCCCCCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C24H43NO6/c1-6-7-8-9-10-11-12-13-14-15-16-25-21(26)19-17-18(29-23(2,3)28-17)20-22(27-19)31-24(4,5)30-20/h17-20,22H,6-16H2,1-5H3,(H,25,26)/t17-,18+,19+,20-,22-/m1/s1
• InChIKey: RXLSFDMXVKXKLR-VRRLNDPFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6R,8S,9R)-N-dodecyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC传统名: (1S,2R,6R,8S,9R)-N-dodecyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

登记号

• PubChem SID: 164242528
• PubChem CID: 15674565

理论计算性质

• Acid pKa: 14.652106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.0897665
• LogD (pH = 7.4): 5.0897665
• Log P: 5.0897665
• 摩尔折射率: 117.6053 cm^3
• 极化性: 47.447968 Å^3
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 12
• 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