(4R)-N-(1,3,4-thiadiazol-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: 226104
• 分子式: C26H41N3O4S
• 平均质量: 491.68644
• 单一同位素质量: 491.28177781
• 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)Nc1scnn1)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)Nc1nncs1)C)C)O)C
• InChI: InChI=1S/C26H41N3O4S/c1-14(4-7-22(33)28-24-29-27-13-34-24)17-5-6-18-23-19(12-21(32)26(17,18)3)25(2)9-8-16(30)10-15(25)11-20(23)31/h13-21,23,30-32H,4-12H2,1-3H3,(H,28,29,33)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,25+,26-/m1/s1
• InChIKey: BJZJKTUVXARCTE-QVRCBYAKSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(1,3,4-thiadiazol-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-(1,3,4-thiadiazol-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: 164282014
• PubChem CID: 71692081

理论计算性质

• Acid pKa: 10.345695
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.3760855
• LogD (pH = 7.4): 2.3756251
• Log P: 2.3760924
• 摩尔折射率: 133.8711 cm^3
• 极化性: 51.642567 Å^3
• 极化表面积: 115.57 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