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

• ChemBase编号: 220026
• 分子式: C25H32N4O9S
• 平均质量: 564.60798
• 单一同位素质量: 564.18899962
• SMILES: c1(n(c(nn1)COc1c(C)cccc1)C)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(n2C)COc2ccccc2C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C25H32N4O9S/c1-13-9-7-8-10-18(13)35-12-20-27-28-25(29(20)6)39-24-21(26-14(2)30)23(37-17(5)33)22(36-16(4)32)19(38-24)11-34-15(3)31/h7-10,19,21-24H,11-12H2,1-6H3,(H,26,30)/t19-,21-,22-,23-,24+/m1/s1
• InChIKey: GDZJPAKEKJDVRZ-LBRNTXKHSA-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-{[4-methyl-5-(2-methylphenoxymethyl)-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-{[4-methyl-5-(2-methylphenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164275936
• PubChem CID: 17571886

理论计算性质

• Acid pKa: 12.271089
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8171846
• LogD (pH = 7.4): 0.8171917
• Log P: 0.8171971
• 摩尔折射率: 138.2608 cm^3
• 极化性: 54.446346 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 13
• 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