(4R)-N-(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: 225098
• 分子式: C27H42N2O4S
• 平均质量: 490.69838
• 单一同位素质量: 490.28652883
• 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)Nc1nccs1)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)Nc1nccs1)C)C)O)C
• InChI: InChI=1S/C27H42N2O4S/c1-15(4-7-23(33)29-25-28-10-11-34-25)18-5-6-19-24-20(14-22(32)27(18,19)3)26(2)9-8-17(30)12-16(26)13-21(24)31/h10-11,15-22,24,30-32H,4-9,12-14H2,1-3H3,(H,28,29,33)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1
• InChIKey: MJGLMLTYXSOSDA-ZESNAWOTSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(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-(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: 164281008
• PubChem CID: 56723673

理论计算性质

• Acid pKa: 10.782702
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.2598355
• LogD (pH = 7.4): 3.259668
• Log P: 3.259839
• 摩尔折射率: 133.7483 cm^3
• 极化性: 52.4795 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds