(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-(2,4-dimethoxyphenyl)pentanamide

• ChemBase编号: 225178
• 分子式: C32H49NO5
• 平均质量: 527.73516
• 单一同位素质量: 527.36107367
• 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)Nc1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=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/C32H49NO5/c1-19(6-13-30(36)33-27-12-8-22(37-4)17-28(27)38-5)24-10-11-25-23-9-7-20-16-21(34)14-15-31(20,2)26(23)18-29(35)32(24,25)3/h8,12,17,19-21,23-26,29,34-35H,6-7,9-11,13-16,18H2,1-5H3,(H,33,36)/t19-,20-,21-,23+,24-,25+,26+,29+,31+,32-/m1/s1
• InChIKey: CJVIVRMHKGALHG-BJCGZHFKSA-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-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164281088
• PubChem CID: 56723736

理论计算性质

• Acid pKa: 12.809385
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.9102182
• LogD (pH = 7.4): 4.910217
• Log P: 4.9102187
• 摩尔折射率: 150.4005 cm^3
• 极化性: 59.08329 Å^3
• 极化表面积: 88.02 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