(4R)-N-[4-(pyridin-3-yl)-1,3-thiazol-2-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: 225851
• 分子式: C32H45N3O4S
• 平均质量: 567.7824
• 单一同位素质量: 567.31307794
• 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)Nc1nc(cs1)c1cnccc1)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)Nc1scc(n1)c1cccnc1)C)C)O)C
• InChI: InChI=1S/C32H45N3O4S/c1-18(6-9-28(39)35-30-34-25(17-40-30)19-5-4-12-33-16-19)22-7-8-23-29-24(15-27(38)32(22,23)3)31(2)11-10-21(36)13-20(31)14-26(29)37/h4-5,12,16-18,20-24,26-27,29,36-38H,6-11,13-15H2,1-3H3,(H,34,35,39)/t18-,20+,21-,22-,23+,24+,26-,27+,29+,31+,32-/m1/s1
• InChIKey: PLARWPUWRWNCOT-NKUDSPOASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[4-(pyridin-3-yl)-1,3-thiazol-2-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-[4-(pyridin-3-yl)-1,3-thiazol-2-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: 164281761
• PubChem CID: 71691867

理论计算性质

• Acid pKa: 10.760857
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.0555058
• LogD (pH = 7.4): 4.074807
• Log P: 4.0752425
• 摩尔折射率: 156.3556 cm^3
• 极化性: 62.50829 Å^3
• 极化表面积: 115.57 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