(4R)-N-(4-methyl-1,3-thiazol-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: 226294
• 分子式: C28H44N2O4S
• 平均质量: 504.72496
• 单一同位素质量: 504.3021789
• 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(cs1)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)Nc1scc(n1)C)C)C)O)C
• InChI: InChI=1S/C28H44N2O4S/c1-15(5-8-24(34)30-26-29-16(2)14-35-26)19-6-7-20-25-21(13-23(33)28(19,20)4)27(3)10-9-18(31)11-17(27)12-22(25)32/h14-15,17-23,25,31-33H,5-13H2,1-4H3,(H,29,30,34)/t15-,17+,18-,19-,20+,21+,22-,23+,25+,27+,28-/m1/s1
• InChIKey: XSZZSRBCBYIENW-KWQPEXISSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(4-methyl-1,3-thiazol-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-(4-methyl-1,3-thiazol-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: 164282204
• PubChem CID: 71692246

理论计算性质

• Acid pKa: 10.784034
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.3912058
• LogD (pH = 7.4): 3.391039
• Log P: 3.3912094
• 摩尔折射率: 138.3398 cm^3
• 极化性: 54.233704 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds