(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-(2-methoxyphenyl)pentanamide

• ChemBase编号: 225901
• 分子式: C31H47NO4
• 平均质量: 497.70918
• 单一同位素质量: 497.35050899
• 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)Nc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H47NO4/c1-19(9-14-29(35)32-26-7-5-6-8-27(26)36-4)23-12-13-24-22-11-10-20-17-21(33)15-16-30(20,2)25(22)18-28(34)31(23,24)3/h5-8,19-25,28,33-34H,9-18H2,1-4H3,(H,32,35)/t19-,20-,21-,22+,23-,24+,25+,28+,30+,31-/m1/s1
• InChIKey: JUEFEVUAKWLFGJ-PYAQVZDUSA-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-(2-methoxyphenyl)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-(2-methoxyphenyl)pentanamide

登记号

• PubChem SID: 164281811
• PubChem CID: 71691912

理论计算性质

• Acid pKa: 12.49331
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0678897
• LogD (pH = 7.4): 5.0678864
• Log P: 5.0678897
• 摩尔折射率: 143.9373 cm^3
• 极化性: 56.565895 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 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