(4R)-1-[4-(4-methoxyphenyl)piperazin-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: 226130
• 分子式: C35H54N2O5
• 平均质量: 582.81366
• 单一同位素质量: 582.40327284
• 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(c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)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]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H54N2O5/c1-22(5-12-32(41)37-17-15-36(16-18-37)24-6-8-26(42-4)9-7-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-25(38)19-23(34)20-30(33)39/h6-9,22-23,25,27-31,33,38-40H,5,10-21H2,1-4H3/t22-,23+,25-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1
• InChIKey: VFIVHNCRWMNYMI-UMDUTULISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-[4-(4-methoxyphenyl)piperazin-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-(4-methoxyphenyl)piperazin-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: 164282040
• PubChem CID: 71692103

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.6902478
• LogD (pH = 7.4): 3.7033036
• Log P: 3.7034726
• 摩尔折射率: 165.4167 cm^3
• 极化性: 64.97506 Å^3
• 极化表面积: 93.47 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