[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-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: 183166
• 分子式: C38H42O24
• 平均质量: 882.72568
• 单一同位素质量: 882.20660222
• SMILES: C1(=C(C(=O)c2c(C1=O)c(ccc2O)O)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)c(O)ccc3O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H42O24/c1-13(39)51-11-23-29(53-15(3)41)33(55-17(5)43)35(57-19(7)45)37(59-23)61-31-27(49)25-21(47)9-10-22(48)26(25)28(50)32(31)62-38-36(58-20(8)46)34(56-18(6)44)30(54-16(4)42)24(60-38)12-52-14(2)40/h9-10,23-24,29-30,33-38,47-48H,11-12H2,1-8H3/t23-,24-,29-,30-,33+,34+,35-,36-,37+,38+/m1/s1
• InChIKey: ILKZIWOLBIGWMR-UGNOULFXSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-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-[(5,8-dihydroxy-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: 164239076
• PubChem CID: 16395633

理论计算性质

• Acid pKa: 9.413204
• 质子受体: 16
• 质子供体: 2
• LogD (pH = 5.5): 0.07655307
• LogD (pH = 7.4): 0.072444014
• Log P: 0.07660571
• 摩尔折射率: 192.1184 cm^3
• 极化性: 77.92529 Å^3
• 极化表面积: 321.92 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