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

• ChemBase编号: 220522
• 分子式: C26H34N4O9S
• 平均质量: 578.63456
• 单一同位素质量: 578.20464969
• SMILES: c1(n(c(nn1)COc1cc(ccc1)C)CC)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: CCn1c(nnc1COc1cccc(c1)C)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H34N4O9S/c1-7-30-21(13-36-19-10-8-9-14(2)11-19)28-29-26(30)40-25-22(27-15(3)31)24(38-18(6)34)23(37-17(5)33)20(39-25)12-35-16(4)32/h8-11,20,22-25H,7,12-13H2,1-6H3,(H,27,31)/t20-,22-,23-,24-,25+/m1/s1
• InChIKey: YBXSCTVUXLDXFV-MRPKTGBJSA-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-ethyl-5-(3-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-ethyl-5-(3-methylphenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164276432
• PubChem CID: 17572322

理论计算性质

• Acid pKa: 12.324483
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1739932
• LogD (pH = 7.4): 1.1740003
• Log P: 1.174005
• 摩尔折射率: 143.0094 cm^3
• 极化性: 56.27054 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