[3,4,5-tris(acetyloxy)-6-[(5-hydroxy-1,4-dioxo-3-{[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: 181424
• 分子式: C38H42O23
• 平均质量: 866.72628
• 单一同位素质量: 866.2116876
• SMILES: C1(=C(C(=O)c2c(C1=O)c(O)ccc2)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(OC2=C(OC3OC(COC(=O)C)C(C(C3OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c3c(C2=O)c(O)ccc3)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H42O23/c1-14(39)50-12-24-29(52-16(3)41)33(54-18(5)43)35(56-20(7)45)37(58-24)60-31-27(48)22-10-9-11-23(47)26(22)28(49)32(31)61-38-36(57-21(8)46)34(55-19(6)44)30(53-17(4)42)25(59-38)13-51-15(2)40/h9-11,24-25,29-30,33-38,47H,12-13H2,1-8H3
• InChIKey: COICYYHTLYZMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,4,5-tris(acetyloxy)-6-[(5-hydroxy-1,4-dioxo-3-{[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: [3,4,5-tris(acetyloxy)-6-[(5-hydroxy-1,4-dioxo-3-{[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: 164237334
• PubChem CID: 5158722

理论计算性质

• Acid pKa: 9.169703
• 质子受体: 15
• 质子供体: 1
• LogD (pH = 5.5): -0.26992112
• LogD (pH = 7.4): -0.27708703
• Log P: -0.26982898
• 摩尔折射率: 190.1375 cm^3
• 极化性: 77.23497 Å^3
• 极化表面积: 301.69 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