[(2R,3S,4R,5R,6R)-6-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 190427
• 分子式: C26H41NO14
• 平均质量: 591.60204
• 单一同位素质量: 591.252705
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)O)OC(O2)(C)C
• Canonical SMILES: CCCO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C(CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C26H41NO14/c1-8-9-33-22-19(39-25-23(22)40-26(6,7)41-25)16(32)10-35-24-18(27-12(2)28)21(37-15(5)31)20(36-14(4)30)17(38-24)11-34-13(3)29/h16-25,32H,8-11H2,1-7H3,(H,27,28)/t16?,17-,18-,19-,20-,21-,22+,23-,24-,25-/m1/s1
• InChIKey: QNBRYSMMJYDBQT-PVLQWQCVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-6-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-6-{2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164246337
• PubChem CID: 16397523

理论计算性质

• Acid pKa: 12.035202
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): -0.4431527
• LogD (pH = 7.4): -0.44316134
• Log P: -0.44315237
• 摩尔折射率: 133.1233 cm^3
• 极化性: 55.1359 Å^3
• 极化表面积: 183.61 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