(4R)-1-(4-phenylpiperazin-1-yl)-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]pentan-1-one

• ChemBase编号: 226328
• 分子式: C34H52N2O4
• 平均质量: 552.78768
• 单一同位素质量: 552.39270815
• 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)N1CCN(CC1)c1ccccc1)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)N1CCN(CC1)c1ccccc1)C)C)O)C
• InChI: InChI=1S/C34H52N2O4/c1-22(9-12-31(40)36-17-15-35(16-18-36)24-7-5-4-6-8-24)26-10-11-27-32-28(21-30(39)34(26,27)3)33(2)14-13-25(37)19-23(33)20-29(32)38/h4-8,22-23,25-30,32,37-39H,9-21H2,1-3H3/t22-,23+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1
• InChIKey: JLQBWCKTVPAKCJ-FWSIYKFJSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-(4-phenylpiperazin-1-yl)-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]pentan-1-one
• IUPAC传统名: (4R)-1-(4-phenylpiperazin-1-yl)-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]pentan-1-one

登记号

• PubChem SID: 164282238
• PubChem CID: 71692273

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.857494
• LogD (pH = 7.4): 3.8610976
• Log P: 3.8611438
• 摩尔折射率: 158.9535 cm^3
• 极化性: 62.456726 Å^3
• 极化表面积: 84.24 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