(4R)-N-(6-methoxypyridin-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: 225859
• 分子式: C30H46N2O5
• 平均质量: 514.69664
• 单一同位素质量: 514.34067258
• 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)Nc1cnc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C30H46N2O5/c1-17(5-9-26(36)32-19-6-10-27(37-4)31-16-19)21-7-8-22-28-23(15-25(35)30(21,22)3)29(2)12-11-20(33)13-18(29)14-24(28)34/h6,10,16-18,20-25,28,33-35H,5,7-9,11-15H2,1-4H3,(H,32,36)/t17-,18+,20-,21-,22+,23+,24-,25+,28+,29+,30-/m1/s1
• InChIKey: ZBSSTKZYEZFIRG-ZSLTUGHHSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(6-methoxypyridin-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-(6-methoxypyridin-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: 164281769
• PubChem CID: 71691874

理论计算性质

• Acid pKa: 13.113369
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.1357574
• LogD (pH = 7.4): 3.1359074
• Log P: 3.1359103
• 摩尔折射率: 143.6864 cm^3
• 极化性: 56.300674 Å^3
• 极化表面积: 111.91 Å^2
• 可自由旋转的化学键: 6
• 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