(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(1,3,4-thiadiazol-2-yl)pentanamide

• ChemBase编号: 225183
• 分子式: C26H41N3O3S
• 平均质量: 475.68704
• 单一同位素质量: 475.28686319
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1scnn1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1nncs1)C)C)C
• InChI: InChI=1S/C26H41N3O3S/c1-15(4-9-23(32)28-24-29-27-14-33-24)19-7-8-20-18-6-5-16-12-17(30)10-11-25(16,2)21(18)13-22(31)26(19,20)3/h14-22,30-31H,4-13H2,1-3H3,(H,28,29,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
• InChIKey: LZYVRXUGSVRVNH-BUXLTGKBSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(1,3,4-thiadiazol-2-yl)pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(1,3,4-thiadiazol-2-yl)pentanamide

登记号

• PubChem SID: 164281093
• PubChem CID: 56698852

理论计算性质

• Acid pKa: 10.345695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6848505
• LogD (pH = 7.4): 3.6843898
• Log P: 3.6848571
• 摩尔折射率: 132.2786 cm^3
• 极化性: 50.996704 Å^3
• 极化表面积: 95.34 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