ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate

• ChemBase编号: 226430
• 分子式: C31H52N2O5
• 平均质量: 532.75498
• 单一同位素质量: 532.38762277
• 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)N1CCN(C(=O)OCC)CC1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=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/C31H52N2O5/c1-5-38-29(37)33-16-14-32(15-17-33)28(36)11-6-20(2)24-9-10-25-23-8-7-21-18-22(34)12-13-30(21,3)26(23)19-27(35)31(24,25)4/h20-27,34-35H,5-19H2,1-4H3/t20-,21-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
• InChIKey: GFGBLIVVHHYJQM-YIHQWROLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164282340
• PubChem CID: 71692372

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4817786
• LogD (pH = 7.4): 3.4817817
• Log P: 3.4817817
• 摩尔折射率: 147.5059 cm^3
• 极化性: 58.541073 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6
• 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