[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(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: 184403
• 分子式: C36H40O20
• 平均质量: 792.6908
• 单一同位素质量: 792.21129368
• 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)cccc2)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)cccc3)[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/C36H40O20/c1-15(37)46-13-26-29(48-17(3)39)31(49-18(4)40)34(52-21(7)43)36(55-26)56-30-27(14-47-16(2)38)54-35(33(51-20(6)42)32(30)50-19(5)41)53-25-12-24(44)22-10-8-9-11-23(22)28(25)45/h8-12,26-27,29-36H,13-14H2,1-7H3/t26-,27-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
• InChIKey: DEYFVOXDNWADAV-WSBRPGETSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(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-[(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: 164240313
• PubChem CID: 16395965

理论计算性质

• Acid pKa: 12.029352
• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): -0.008432391
• LogD (pH = 7.4): -0.008442322
• Log P: -0.008432264
• 摩尔折射率: 177.0377 cm^3
• 极化性: 71.99591 Å^3
• 极化表面积: 255.16 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