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

• ChemBase编号: 220437
• 分子式: C29H40N4O9S
• 平均质量: 620.7143
• 单一同位素质量: 620.25159988
• SMILES: c1(n(c(nn1)COc1cc(ccc1)C)CCCCC)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: CCCCCn1c(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/C29H40N4O9S/c1-7-8-9-13-33-24(16-39-22-12-10-11-17(2)14-22)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h10-12,14,23,25-28H,7-9,13,15-16H2,1-6H3,(H,30,34)/t23-,25-,26-,27-,28+/m1/s1
• InChIKey: JWCGRMXRLGISSZ-LZEBPPIWSA-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-(3-methylphenoxymethyl)-4-pentyl-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-(3-methylphenoxymethyl)-4-pentyl-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164276347
• PubChem CID: 17572246

理论计算性质

• Acid pKa: 12.375528
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.585653
• LogD (pH = 7.4): 2.5856605
• Log P: 2.5856647
• 摩尔折射率: 156.7354 cm^3
• 极化性: 61.752224 Å^3
• 极化表面积: 157.17 Å^2
• 可自由旋转的化学键: 17
• 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