[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-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: 182935
• 分子式: C36H40O21
• 平均质量: 808.6902
• 单一同位素质量: 808.2062083
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)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: CC(=O)OC[C@H]1O[C@@H](OC2=C(O)C(=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/C36H40O21/c1-14(37)47-12-23-28(49-16(3)39)31(50-17(4)40)33(52-19(6)42)35(54-23)56-29-24(13-48-15(2)38)55-36(34(53-20(7)43)32(29)51-18(5)41)57-30-26(45)22-11-9-8-10-21(22)25(44)27(30)46/h8-11,23-24,28-29,31-36,46H,12-13H2,1-7H3/t23-,24-,28-,29-,31+,32+,33-,34-,35-,36+/m1/s1
• InChIKey: UWFFHFCGOLUSSJ-ZLOCGXGDSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-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-[(3-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: 164238845
• PubChem CID: 14410564

理论计算性质

• Acid pKa: 7.357536
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): -0.53307575
• LogD (pH = 7.4): -0.8497293
• Log P: -0.52708995
• 摩尔折射率: 179.0051 cm^3
• 极化性: 72.69035 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: Rare Derivatives of Natural Compounds