(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-(1H-imidazol-2-yl)pentanamide

• ChemBase编号: 226138
• 分子式: C27H43N3O3
• 平均质量: 457.64862
• 单一同位素质量: 457.33044225
• 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)Nc1ncc[nH]1)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)Nc1ncc[nH]1)C)C)C
• InChI: InChI=1S/C27H43N3O3/c1-16(4-9-24(33)30-25-28-12-13-29-25)20-7-8-21-19-6-5-17-14-18(31)10-11-26(17,2)22(19)15-23(32)27(20,21)3/h12-13,16-23,31-32H,4-11,14-15H2,1-3H3,(H2,28,29,30,33)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
• InChIKey: DBBSZWPOVOCBJB-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-(1H-imidazol-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-(1H-imidazol-2-yl)pentanamide

登记号

• PubChem SID: 164282048
• PubChem CID: 71692111

理论计算性质

• Acid pKa: 9.97443
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.7849383
• LogD (pH = 7.4): 3.7901428
• Log P: 3.791341
• 摩尔折射率: 129.9022 cm^3
• 极化性: 50.869938 Å^3
• 极化表面积: 98.24 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