(2S,5R,7S,14R,15S)-5-azido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 185985
• 分子式: C26H37N3O3S
• 平均质量: 471.65528
• 单一同位素质量: 471.25556306
• SMILES: S(=O)(=O)(O[C@H]1[C@@]2(C(C3C([C@@]4([C@@H](CC3)C[C@H](N=[N+]=[N-])CC4)C)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@H]2OS(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C26H37N3O3S/c1-17-4-7-20(8-5-17)33(30,31)32-24-11-10-22-21-9-6-18-16-19(28-29-27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-24H,6,9-16H2,1-3H3/t18-,19+,21?,22?,23?,24+,25-,26-/m0/s1
• InChIKey: UDEIYWGLDYMJJT-MOBDHUIESA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,7S,14R,15S)-5-azido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (2S,5R,7S,14R,15S)-5-azido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 4-methylbenzenesulfonate

登记号

• PubChem SID: 164241895
• PubChem CID: 16396434

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4741673
• LogD (pH = 7.4): 6.4741673
• Log P: 6.588213
• 摩尔折射率: 128.8664 cm^3
• 极化性: 51.252193 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 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