[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methoxy-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: 183980
• 分子式: C37H42O21
• 平均质量: 822.71678
• 单一同位素质量: 822.22185836
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)OC)O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC1=C(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C37H42O21/c1-15(38)48-13-24-28(50-17(3)40)32(51-18(4)41)34(53-20(6)43)36(55-24)57-29-25(14-49-16(2)39)56-37(35(54-21(7)44)33(29)52-19(5)42)58-31-27(46)23-12-10-9-11-22(23)26(45)30(31)47-8/h9-12,24-25,28-29,32-37H,13-14H2,1-8H3/t24-,25-,28-,29-,32+,33+,34-,35-,36-,37+/m1/s1
• InChIKey: AKPBFKMZYCIIQT-OLLDHBKNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methoxy-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-[(3-methoxy-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: 164239890
• PubChem CID: 16395851

理论计算性质

• 质子受体: 14
• 质子供体: 0
• LogD (pH = 5.5): -0.41426256
• LogD (pH = 7.4): -0.41426256
• Log P: -0.41426256
• 摩尔折射率: 183.7563 cm^3
• 极化性: 74.56915 Å^3
• 极化表面积: 264.39 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds