(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-phenylbutan-2-yl)pentanamide

• ChemBase编号: 226267
• 分子式: C34H53NO3
• 平均质量: 523.78952
• 单一同位素质量: 523.40254456
• 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)NC(CCc1ccccc1)C)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)NC(CCc1ccccc1)C)C)C)C
• InChI: InChI=1S/C34H53NO3/c1-22(10-17-32(38)35-23(2)11-12-24-8-6-5-7-9-24)28-15-16-29-27-14-13-25-20-26(36)18-19-33(25,3)30(27)21-31(37)34(28,29)4/h5-9,22-23,25-31,36-37H,10-21H2,1-4H3,(H,35,38)/t22-,23?,25-,26-,27+,28-,29+,30+,31+,33+,34-/m1/s1
• InChIKey: DYKBVEZIRMJNDG-KPZQSCEOSA-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-phenylbutan-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-(4-phenylbutan-2-yl)pentanamide

登记号

• PubChem SID: 164282177
• PubChem CID: 71692225

理论计算性质

• Acid pKa: 15.973843
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 6.0822654
• LogD (pH = 7.4): 6.0822706
• Log P: 6.0822706
• 摩尔折射率: 154.3031 cm^3
• 极化性: 61.439503 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8
• 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