[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

• ChemBase编号: 219250
• 分子式: C29H32N4O8S
• 平均质量: 596.65138
• 单一同位素质量: 596.194085
• SMILES: c1(n(c(nn1)c1ccc(cc1)C)c1ccccc1)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2c2ccccc2)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H32N4O8S/c1-16-11-13-21(14-12-16)27-31-32-29(33(27)22-9-7-6-8-10-22)42-28-24(30-17(2)34)26(40-20(5)37)25(39-19(4)36)23(41-28)15-38-18(3)35/h6-14,23-26,28H,15H2,1-5H3,(H,30,34)/t23-,24-,25-,26-,28+/m1/s1
• InChIKey: STHHVBNURJGKBY-UMGWPWBVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275160
• PubChem CID: 16409165

理论计算性质

• Acid pKa: 12.697684
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.236177
• LogD (pH = 7.4): 2.2361977
• Log P: 2.2362
• 摩尔折射率: 173.0565 cm^3
• 极化性: 60.953342 Å^3
• 极化表面积: 147.94 Å^2
• 可自由旋转的化学键: 12
• 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