(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-thiazol-2-yl)pentanamide

• ChemBase编号: 225066
• 分子式: C27H42N2O3S
• 平均质量: 474.69898
• 单一同位素质量: 474.29161421
• 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)Nc1nccs1)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)Nc1nccs1)C)C)C
• InChI: InChI=1S/C27H42N2O3S/c1-16(4-9-24(32)29-25-28-12-13-33-25)20-7-8-21-19-6-5-17-14-18(30)10-11-26(17,2)22(19)15-23(31)27(20,21)3/h12-13,16-23,30-31H,4-11,14-15H2,1-3H3,(H,28,29,32)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
• InChIKey: YIFYRCSQRMPXAQ-IOJOMAJISA-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-thiazol-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-thiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280976
• PubChem CID: 56723652

理论计算性质

• Acid pKa: 10.782702
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.5686
• LogD (pH = 7.4): 4.568433
• Log P: 4.568604
• 摩尔折射率: 132.1558 cm^3
• 极化性: 51.84126 Å^3
• 极化表面积: 82.45 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