(4R)-N-(6-methylpyridin-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226192
• 分子式: C30H46N2O4
• 平均质量: 498.69724
• 单一同位素质量: 498.34575796
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1nc(ccc1)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cccc(n1)C)C)C)O)C
• InChI: InChI=1S/C30H46N2O4/c1-17(8-11-27(36)32-26-7-5-6-18(2)31-26)21-9-10-22-28-23(16-25(35)30(21,22)4)29(3)13-12-20(33)14-19(29)15-24(28)34/h5-7,17,19-25,28,33-35H,8-16H2,1-4H3,(H,31,32,36)/t17-,19+,20-,21-,22+,23+,24-,25+,28+,29+,30-/m1/s1
• InChIKey: ZTMLBAQKOXGRMU-WYFRAARHSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(6-methylpyridin-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(6-methylpyridin-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282102
• PubChem CID: 71692159

理论计算性质

• Acid pKa: 12.110778
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.3489046
• LogD (pH = 7.4): 3.423894
• Log P: 3.4249516
• 摩尔折射率: 141.8147 cm^3
• 极化性: 55.538124 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds