[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 184394
• 分子式: C36H40O21
• 平均质量: 808.6902
• 单一同位素质量: 808.2062083
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1COC(=O)C)OC1=CC(=O)c2c(C1=O)c(O)ccc2)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(C2=O)c(O)ccc3)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H40O21/c1-14(37)47-12-25-29(49-16(3)39)31(50-17(4)40)34(53-20(7)43)36(56-25)57-30-26(13-48-15(2)38)55-35(33(52-19(6)42)32(30)51-18(5)41)54-24-11-23(45)21-9-8-10-22(44)27(21)28(24)46/h8-11,25-26,29-36,44H,12-13H2,1-7H3/t25-,26-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
• InChIKey: WIKRSTCSWJTWKN-UADUKJLGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164240304
• PubChem CID: 14726960

理论计算性质

• Acid pKa: 9.282385
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): 0.3379313
• LogD (pH = 7.4): 0.33239138
• Log P: 0.3380024
• 摩尔折射率: 179.0186 cm^3
• 极化性: 72.68101 Å^3
• 极化表面积: 275.39 Å^2
• 可自由旋转的化学键: 20
• 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