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

• ChemBase编号: 220534
• 分子式: C34H37N3O9S
• 平均质量: 663.73728
• 单一同位素质量: 663.22505078
• SMILES: c1(nc2c(n1CCCOc1cc3c(cc1)cccc3)cccc2)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](Sc2nc3c(n2CCCOc2ccc4c(c2)cccc4)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C34H37N3O9S/c1-20(38)35-30-32(45-23(4)41)31(44-22(3)40)29(19-43-21(2)39)46-33(30)47-34-36-27-12-7-8-13-28(27)37(34)16-9-17-42-26-15-14-24-10-5-6-11-25(24)18-26/h5-8,10-15,18,29-33H,9,16-17,19H2,1-4H3,(H,35,38)/t29-,30-,31-,32-,33+/m1/s1
• InChIKey: AAKLSNYIECKUJI-UPYFENACSA-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-({1-[3-(naphthalen-2-yloxy)propyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-({1-[3-(naphthalen-2-yloxy)propyl]-1,3-benzodiazol-2-yl}sulfanyl)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164276444
• PubChem CID: 17572332

理论计算性质

• Acid pKa: 12.598804
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7134776
• LogD (pH = 7.4): 3.7223563
• Log P: 3.7224734
• 摩尔折射率: 170.4241 cm^3
• 极化性: 70.19529 Å^3
• 极化表面积: 144.28 Å^2
• 可自由旋转的化学键: 15
• 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