[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(5,8-dihydroxy-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: 183775
• 分子式: C36H40O22
• 平均质量: 824.6896
• 单一同位素质量: 824.20112292
• 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(ccc2O)O)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)ccc3O)[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/C36H40O22/c1-13(37)48-11-24-29(50-15(3)39)31(51-16(4)40)34(54-19(7)43)36(57-24)58-30-25(12-49-14(2)38)56-35(33(53-18(6)42)32(30)52-17(5)41)55-23-10-22(46)26-20(44)8-9-21(45)27(26)28(23)47/h8-10,24-25,29-36,44-45H,11-12H2,1-7H3/t24-,25-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
• InChIKey: NGROIZSHBGXMTB-HSWSVMBKSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(5,8-dihydroxy-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-[(5,8-dihydroxy-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: 164239685
• PubChem CID: 16395790

理论计算性质

• Acid pKa: 9.566508
• 质子受体: 15
• 质子供体: 2
• LogD (pH = 5.5): 0.6844001
• LogD (pH = 7.4): 0.68150884
• Log P: 0.6844371
• 摩尔折射率: 180.9995 cm^3
• 极化性: 73.368835 Å^3
• 极化表面积: 295.62 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