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

• ChemBase编号: 219442
• 分子式: C30H34N4O9S
• 平均质量: 626.67736
• 单一同位素质量: 626.20464969
• SMILES: c1(n(c(nn1)COc1c(C)cccc1)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)COc2ccccc2C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C30H34N4O9S/c1-17-11-9-10-14-23(17)40-16-25-32-33-30(34(25)22-12-7-6-8-13-22)44-29-26(31-18(2)35)28(42-21(5)38)27(41-20(4)37)24(43-29)15-39-19(3)36/h6-14,24,26-29H,15-16H2,1-5H3,(H,31,35)/t24-,26-,27-,28-,29+/m1/s1
• InChIKey: OKYFYXJXMVBPKJ-VNOXJOTMSA-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-(2-methylphenoxymethyl)-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-(2-methylphenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275352
• PubChem CID: 16409347

理论计算性质

• Acid pKa: 12.412558
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8268939
• LogD (pH = 7.4): 1.826896
• Log P: 1.8269
• 摩尔折射率: 168.3577 cm^3
• 极化性: 62.845318 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 14
• 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