(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(4-phenylpiperazin-1-yl)pentan-1-one

• ChemBase编号: 224863
• 分子式: C34H52N2O3
• 平均质量: 536.78828
• 单一同位素质量: 536.39779353
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)c1ccccc1)C)C)O)C
• InChI: InChI=1S/C34H52N2O3/c1-23(9-12-31(39)36-19-17-35(18-20-36)25-7-5-4-6-8-25)27-10-11-28-32-29(14-16-34(27,28)3)33(2)15-13-26(37)21-24(33)22-30(32)38/h4-8,23-24,26-30,32,37-38H,9-22H2,1-3H3/t23-,24+,26-,27-,28+,29+,30+,32+,33+,34-/m1/s1
• InChIKey: SBSGFXKYRBKWFP-WNBROOGPSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(4-phenylpiperazin-1-yl)pentan-1-one
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(4-phenylpiperazin-1-yl)pentan-1-one

登记号

• PubChem SID: 164280773
• PubChem CID: 52994411

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0883055
• LogD (pH = 7.4): 5.0919085
• Log P: 5.0919547
• 摩尔折射率: 157.438 cm^3
• 极化性: 61.841797 Å^3
• 极化表面积: 64.01 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