[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[bis(2-hydroxyethyl)carbamoyl]-2-methoxyphenoxy}oxan-2-yl]methyl acetate

• ChemBase编号: 186088
• 分子式: C26H35NO14
• 平均质量: 585.5544
• 单一同位素质量: 585.20575481
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1c(cc(C(=O)N(CCO)CCO)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)OC)OC1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)CCO
• InChI: InChI=1S/C26H35NO14/c1-14(30)36-13-21-22(37-15(2)31)23(38-16(3)32)24(39-17(4)33)26(41-21)40-19-7-6-18(12-20(19)35-5)25(34)27(8-10-28)9-11-29/h6-7,12,21-24,26,28-29H,8-11,13H2,1-5H3/t21-,22-,23+,24-,26?/m1/s1
• InChIKey: BPIWJNAIAORLPQ-HGXYQMEISA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[bis(2-hydroxyethyl)carbamoyl]-2-methoxyphenoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[bis(2-hydroxyethyl)carbamoyl]-2-methoxyphenoxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164241998
• PubChem CID: 16396467

理论计算性质

• Acid pKa: 15.272477
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -1.0737692
• LogD (pH = 7.4): -1.0737689
• Log P: -1.0737689
• 摩尔折射率: 134.7089 cm^3
• 极化性: 54.177998 Å^3
• 极化表面积: 193.66 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds