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

• ChemBase编号: 195035
• 分子式: C38H42O22
• 平均质量: 850.72688
• 单一同位素质量: 850.21677298
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=C(O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H42O22/c1-15(39)49-13-25-29(51-17(3)41)33(53-19(5)43)35(55-21(7)45)37(57-25)59-31-27(47)23-11-9-10-12-24(23)28(48)32(31)60-38-36(56-22(8)46)34(54-20(6)44)30(52-18(4)42)26(58-38)14-50-16(2)40/h9-12,25-26,29-30,33-38H,13-14H2,1-8H3/t25-,26-,29-,30-,33+,34+,35-,36-,37+,38+/m1/s1
• InChIKey: KIPHBVZTKFIUTN-XYXVANITSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250945
• PubChem CID: 14410561

理论计算性质

• 质子受体: 14
• 质子供体: 0
• LogD (pH = 5.5): -0.6162636
• LogD (pH = 7.4): -0.6162636
• Log P: -0.6162636
• 摩尔折射率: 188.1566 cm^3
• 极化性: 76.54713 Å^3
• 极化表面积: 281.46 Å^2
• 可自由旋转的化学键: 22
• 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