(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]-N-[4-(propan-2-yl)phenyl]pentanamide

• ChemBase编号: 223540
• 分子式: C33H51NO3
• 平均质量: 509.76294
• 单一同位素质量: 509.3868945
• 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)Nc1ccc(cc1)C(C)C)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)Nc1ccc(cc1)C(C)C)C)C)O)C
• InChI: InChI=1S/C33H51NO3/c1-20(2)22-7-9-24(10-8-22)34-30(37)13-6-21(3)26-11-12-27-31-28(15-17-33(26,27)5)32(4)16-14-25(35)18-23(32)19-29(31)36/h7-10,20-21,23,25-29,31,35-36H,6,11-19H2,1-5H3,(H,34,37)/t21-,23+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
• InChIKey: UJORINOWNDGRTQ-NZNRPEBNSA-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]-N-[4-(propan-2-yl)phenyl]pentanamide
• 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]-N-(4-isopropylphenyl)pentanamide

登记号

• PubChem SID: 164279450
• PubChem CID: 49652304

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 14.503339
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 6.3926163
• LogD (pH = 7.4): 6.3926167
• Log P: 6.3926167
• 摩尔折射率: 151.7419 cm^3
• 极化性: 59.503716 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds