(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-methoxyphenyl)pentanamide

• ChemBase编号: 225176
• 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)Nc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)NC(=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(5-14-29(35)32-21-7-9-23(36-4)10-8-21)25-12-13-26-24-11-6-20-17-22(33)15-16-30(20,2)27(24)18-28(34)31(25,26)3/h7-10,19-20,22,24-28,33-34H,5-6,11-18H2,1-4H3,(H,32,35)/t19-,20-,22-,24+,25-,26+,27+,28+,30+,31-/m1/s1
• InChIKey: SGJUDIXMBRGXSX-JCCJDQBASA-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-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-(4-methoxyphenyl)pentanamide

登记号

• PubChem SID: 164281086
• PubChem CID: 56723734

理论计算性质

• Acid pKa: 14.78975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0678897
• LogD (pH = 7.4): 5.0678897
• Log P: 5.0678897
• 摩尔折射率: 143.9373 cm^3
• 极化性: 56.563843 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