ethyl 2-{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-thiazol-4-yl}acetate

• ChemBase编号: 226274
• 分子式: C31H48N2O6S
• 平均质量: 576.78762
• 单一同位素质量: 576.32330827
• 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(CC(=O)OCC)cs1)C)C
• Canonical SMILES: CCOC(=O)Cc1csc(n1)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/c1-5-39-27(38)14-19-16-40-29(32-19)33-26(37)9-6-17(2)21-7-8-22-28-23(15-25(36)31(21,22)4)30(3)11-10-20(34)12-18(30)13-24(28)35/h16-18,20-25,28,34-36H,5-15H2,1-4H3,(H,32,33,37)/t17-,18+,20-,21-,22+,23+,24-,25+,28+,30+,31-/m1/s1
• InChIKey: ZWGRTNZKEINRID-VLALWOGNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{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-thiazol-4-yl}acetate
• IUPAC传统名: ethyl 2-{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-thiazol-4-yl}acetate

登记号

• PubChem SID: 164282184
• PubChem CID: 71692231

理论计算性质

• Acid pKa: 10.769842
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.7861366
• LogD (pH = 7.4): 3.7859638
• Log P: 3.7861397
• 摩尔折射率: 154.2016 cm^3
• 极化性: 60.63962 Å^3
• 极化表面积: 128.98 Å^2
• 可自由旋转的化学键: 9
• 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