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

• ChemBase编号: 220123
• 分子式: C26H32N4O8S
• 平均质量: 560.61928
• 单一同位素质量: 560.194085
• SMILES: n1(c(S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)nnc1c1ccc(cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1c1ccc(cc1)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/C26H32N4O8S/c1-7-12-30-24(19-10-8-14(2)9-11-19)28-29-26(30)39-25-21(27-15(3)31)23(37-18(6)34)22(36-17(5)33)20(38-25)13-35-16(4)32/h7-11,20-23,25H,1,12-13H2,2-6H3,(H,27,31)/t20-,21-,22-,23-,25+/m1/s1
• InChIKey: IRSUOKQJASGJOR-GAQRMDFMSA-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164276033
• PubChem CID: 17571970

理论计算性质

• Acid pKa: 12.645439
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9332098
• LogD (pH = 7.4): 1.9332461
• Log P: 1.9332489
• 摩尔折射率: 152.1223 cm^3
• 极化性: 56.016697 Å^3
• 极化表面积: 147.94 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