(4R)-N-(3,4,5-trifluorophenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 227209
• 分子式: C30H42F3NO4
• 平均质量: 537.6539896
• 单一同位素质量: 537.30659349
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1cc(c(c(c1)F)F)F)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cc(F)c(c(c1)F)F)C)C)O)C
• InChI: InChI=1S/C30H42F3NO4/c1-15(4-7-26(38)34-17-12-22(31)28(33)23(32)13-17)19-5-6-20-27-21(14-25(37)30(19,20)3)29(2)9-8-18(35)10-16(29)11-24(27)36/h12-13,15-16,18-21,24-25,27,35-37H,4-11,14H2,1-3H3,(H,34,38)/t15-,16+,18-,19-,20+,21+,24-,25+,27+,29+,30-/m1/s1
• InChIKey: NZZGAECHKBRGCH-AJWSLGDGSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(3,4,5-trifluorophenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(3,4,5-trifluorophenyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164283119
• PubChem CID: 71754341

理论计算性质

• Acid pKa: 13.448326
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.3449016
• LogD (pH = 7.4): 4.3449016
• Log P: 4.344902
• 摩尔折射率: 139.7158 cm^3
• 极化性: 53.755154 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5
• 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