ethyl 4-methyl-2-[(4R)-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]pentanamido]-1,3-thiazole-5-carboxylate

• ChemBase编号: 226412
• 分子式: C31H48N2O6S
• 平均质量: 576.78762
• 单一同位素质量: 576.32330827
• SMILES: c1(sc(nc1C)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)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/C31H48N2O6S/c1-6-39-28(38)27-17(3)32-29(40-27)33-25(37)10-7-16(2)20-8-9-21-26-22(15-24(36)31(20,21)5)30(4)12-11-19(34)13-18(30)14-23(26)35/h16,18-24,26,34-36H,6-15H2,1-5H3,(H,32,33,37)/t16-,18+,19-,20-,21+,22+,23-,24+,26+,30+,31-/m1/s1
• InChIKey: IWZLTRMMIRXTPE-OONSKFEJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[(4R)-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]pentanamido]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[(4R)-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]pentanamido]-1,3-thiazole-5-carboxylate

登记号

• PubChem SID: 164282322
• PubChem CID: 71692353

理论计算性质

• Acid pKa: 10.618284
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.8839302
• LogD (pH = 7.4): 3.8836842
• Log P: 3.8839335
• 摩尔折射率: 154.8978 cm^3
• 极化性: 60.557632 Å^3
• 极化表面积: 128.98 Å^2
• 可自由旋转的化学键: 8
• 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