(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-(pyridin-4-yl)pentanamide

• ChemBase编号: 226330
• 分子式: C29H44N2O3
• 平均质量: 468.67126
• 单一同位素质量: 468.33519328
• 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)Nc1ccncc1)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)Nc1ccncc1)C)C)C
• InChI: InChI=1S/C29H44N2O3/c1-18(4-9-27(34)31-20-11-14-30-15-12-20)23-7-8-24-22-6-5-19-16-21(32)10-13-28(19,2)25(22)17-26(33)29(23,24)3/h11-12,14-15,18-19,21-26,32-33H,4-10,13,16-17H2,1-3H3,(H,30,31,34)/t18-,19-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
• InChIKey: IYBYIAFKLGOYCG-FKKYTCBOSA-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-(pyridin-4-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-(pyridin-4-yl)pentanamide

登记号

• PubChem SID: 164282240
• PubChem CID: 71692275

理论计算性质

• Acid pKa: 13.588682
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.678515
• LogD (pH = 7.4): 4.00082
• Log P: 4.007889
• 摩尔折射率: 135.3172 cm^3
• 极化性: 53.147224 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