(4R)-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]-N-(3,4,5-trimethoxyphenyl)pentanamide

• ChemBase编号: 226383
• 分子式: C33H51NO7
• 平均质量: 573.76054
• 单一同位素质量: 573.36655298
• 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)OC)OC)OC)C)C
• Canonical SMILES: COc1cc(NC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)[C@@H](O)C[C@H]2[C@H]3[C@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H51NO7/c1-18(7-10-29(38)34-20-15-26(39-4)31(41-6)27(16-20)40-5)22-8-9-23-30-24(17-28(37)33(22,23)3)32(2)12-11-21(35)13-19(32)14-25(30)36/h15-16,18-19,21-25,28,30,35-37H,7-14,17H2,1-6H3,(H,34,38)/t18-,19+,21-,22-,23+,24+,25-,28+,30+,32+,33-/m1/s1
• InChIKey: SMZRBZGDXAVAHG-YWRIBKBISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-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]-N-(3,4,5-trimethoxyphenyl)pentanamide
• IUPAC传统名: (4R)-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]-N-(3,4,5-trimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164282293
• PubChem CID: 71692324

理论计算性质

• Acid pKa: 13.898524
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.4437819
• LogD (pH = 7.4): 3.4437823
• Log P: 3.4437826
• 摩尔折射率: 158.4562 cm^3
• 极化性: 62.241955 Å^3
• 极化表面积: 117.48 Å^2
• 可自由旋转的化学键: 8
• 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