(4R)-N-(4-phenoxyphenyl)-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: 226431
• 分子式: C36H49NO5
• 平均质量: 575.77796
• 单一同位素质量: 575.36107367
• 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)Nc1ccc(Oc2ccccc2)cc1)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)Nc1ccc(cc1)Oc1ccccc1)C)C)O)C
• InChI: InChI=1S/C36H49NO5/c1-22(9-16-33(41)37-24-10-12-27(13-11-24)42-26-7-5-4-6-8-26)28-14-15-29-34-30(21-32(40)36(28,29)3)35(2)18-17-25(38)19-23(35)20-31(34)39/h4-8,10-13,22-23,25,28-32,34,38-40H,9,14-21H2,1-3H3,(H,37,41)/t22-,23+,25-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
• InChIKey: LILMMVWWGGOLCX-YWLQWCOTSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(4-phenoxyphenyl)-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-(4-phenoxyphenyl)-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: 164282341
• PubChem CID: 71692373

理论计算性质

• Acid pKa: 14.626667
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 5.417083
• LogD (pH = 7.4): 5.4170837
• Log P: 5.4170837
• 摩尔折射率: 165.3074 cm^3
• 极化性: 64.99396 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7
• 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