(4R)-N-(pyridin-3-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]pentanamide

• ChemBase编号: 225074
• 分子式: C29H44N2O4
• 平均质量: 484.67066
• 单一同位素质量: 484.3301079
• 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)Nc1cnccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cccnc1)C)C)O)C
• InChI: InChI=1S/C29H44N2O4/c1-17(6-9-26(35)31-19-5-4-12-30-16-19)21-7-8-22-27-23(15-25(34)29(21,22)3)28(2)11-10-20(32)13-18(28)14-24(27)33/h4-5,12,16-18,20-25,27,32-34H,6-11,13-15H2,1-3H3,(H,31,35)/t17-,18+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
• InChIKey: HSMGNWTYAUFARC-OLVWRROUSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(pyridin-3-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]pentanamide
• IUPAC传统名: (4R)-N-(pyridin-3-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]pentanamide

登记号

• PubChem SID: 164280984
• PubChem CID: 56723658

理论计算性质

• Acid pKa: 12.717021
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.6705
• LogD (pH = 7.4): 2.6987467
• Log P: 2.6991239
• 摩尔折射率: 136.9097 cm^3
• 极化性: 53.77111 Å^3
• 极化表面积: 102.68 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