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

• ChemBase编号: 220465
• 分子式: C33H40N4O9S
• 平均质量: 668.7571
• 单一同位素质量: 668.25159988
• SMILES: c1(n(c(nn1)COc1ccc(C(C)(C)C)cc1)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)COc2ccc(cc2)C(C)(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C33H40N4O9S/c1-19(38)34-28-30(45-22(4)41)29(44-21(3)40)26(17-42-20(2)39)46-31(28)47-32-36-35-27(37(32)24-11-9-8-10-12-24)18-43-25-15-13-23(14-16-25)33(5,6)7/h8-16,26,28-31H,17-18H2,1-7H3,(H,34,38)/t26-,28-,29-,30-,31+/m1/s1
• InChIKey: BYJOESPFYGWQPX-RVBPLTOPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276375
• PubChem CID: 17572270

理论计算性质

• Acid pKa: 12.410845
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.986894
• LogD (pH = 7.4): 2.986896
• Log P: 2.9869
• 摩尔折射率: 181.9824 cm^3
• 极化性: 68.33909 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 15
• 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