(4R)-N-benzyl-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]pentanamide

• ChemBase编号: 225996
• 分子式: C31H47NO3
• 平均质量: 481.70978
• 单一同位素质量: 481.35559437
• 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)NCc1ccccc1)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)NCc1ccccc1)C)C)C
• InChI: InChI=1S/C31H47NO3/c1-20(9-14-29(35)32-19-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-17-23(33)15-16-30(22,2)27(24)18-28(34)31(25,26)3/h4-8,20,22-28,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
• InChIKey: UHYHALRBUMIQDC-ZZLQJFCYSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-benzyl-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]pentanamide
• IUPAC传统名: (4R)-N-benzyl-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]pentanamide

登记号

• PubChem SID: 164281906
• PubChem CID: 71691987

理论计算性质

• Acid pKa: 15.816114
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.9324646
• LogD (pH = 7.4): 4.932466
• Log P: 4.932466
• 摩尔折射率: 140.5283 cm^3
• 极化性: 55.90523 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 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