(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-(4-phenoxyphenyl)pentanamide

• ChemBase编号: 225828
• 分子式: C36H49NO4
• 平均质量: 559.77856
• 单一同位素质量: 559.36615905
• 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)Nc1ccc(Oc2ccccc2)cc1)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)Nc1ccc(cc1)Oc1ccccc1)C)C)C
• InChI: InChI=1S/C36H49NO4/c1-23(9-18-34(40)37-25-11-13-28(14-12-25)41-27-7-5-4-6-8-27)30-16-17-31-29-15-10-24-21-26(38)19-20-35(24,2)32(29)22-33(39)36(30,31)3/h4-8,11-14,23-24,26,29-33,38-39H,9-10,15-22H2,1-3H3,(H,37,40)/t23-,24-,26-,29+,30-,31+,32+,33+,35+,36-/m1/s1
• InChIKey: VAHFZRNCECOBFL-GUUVLKNZSA-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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)pentanamide

登记号

• PubChem SID: 164281738
• PubChem CID: 71753597

理论计算性质

• Acid pKa: 14.626667
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 6.725848
• LogD (pH = 7.4): 6.725848
• Log P: 6.725848
• 摩尔折射率: 163.7149 cm^3
• 极化性: 64.38276 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds