(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-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide

• ChemBase编号: 225866
• 分子式: C27H43N3O3S
• 平均质量: 489.71362
• 单一同位素质量: 489.30251325
• 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)Nc1sc(nn1)C)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)Nc1nnc(s1)C)C)C)C
• InChI: InChI=1S/C27H43N3O3S/c1-15(5-10-24(33)28-25-30-29-16(2)34-25)20-8-9-21-19-7-6-17-13-18(31)11-12-26(17,3)22(19)14-23(32)27(20,21)4/h15,17-23,31-32H,5-14H2,1-4H3,(H,28,30,33)/t15-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
• InChIKey: FWJDLWIXBCIXMV-QDDQIJLJSA-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-(5-methyl-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-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide

登记号

• PubChem SID: 164281776
• PubChem CID: 71691881

理论计算性质

• Acid pKa: 10.456181
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8079154
• LogD (pH = 7.4): 3.8075595
• Log P: 3.807922
• 摩尔折射率: 136.7193 cm^3
• 极化性: 52.753136 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