(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]-N-(6-methylpyridin-2-yl)pentanamide

• ChemBase编号: 226275
• 分子式: C30H46N2O3
• 平均质量: 482.69784
• 单一同位素质量: 482.35084334
• 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)Nc1nc(ccc1)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cccc(n1)C)C)C)C
• InChI: InChI=1S/C30H46N2O3/c1-18(8-13-28(35)32-27-7-5-6-19(2)31-27)23-11-12-24-22-10-9-20-16-21(33)14-15-29(20,3)25(22)17-26(34)30(23,24)4/h5-7,18,20-26,33-34H,8-17H2,1-4H3,(H,31,32,35)/t18-,20-,21-,22+,23-,24+,25+,26+,29+,30-/m1/s1
• InChIKey: WUKSCIMQBJAWCH-SEXAXIJDSA-N

名称和登记号

名称

• IUPAC标准名: (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]-N-(6-methylpyridin-2-yl)pentanamide
• IUPAC传统名: (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]-N-(6-methylpyridin-2-yl)pentanamide

登记号

• PubChem SID: 164282185
• PubChem CID: 71692232

理论计算性质

• Acid pKa: 12.110778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6576695
• LogD (pH = 7.4): 4.732659
• Log P: 4.7337165
• 摩尔折射率: 140.2222 cm^3
• 极化性: 54.91697 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds