5-{[(2S)-5-{[(2S)-5-{[(2S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

• ChemBase编号: 204580
• 分子式: C30H52O26
• 平均质量: 828.71828
• 单一同位素质量: 828.27468178
• SMILES: [C@@H]1(C(C([C@@H](C(O1)CO)O)O)O)OC1C(C([C@@H](OC1CO)OC1C(C([C@@H](OC1CO)OC1C(C([C@@H](OC1CO)OC1C(C(C(OC1CO)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](OC2C(CO)O[C@H](C(C2O)O)OC2C(CO)OC(C(C2O)O)O)C(C(C1O[C@@H]1OC(CO)C(C(C1O)O)O[C@@H]1OC(CO)[C@H](C(C1O)O)O)O)O
• InChI: InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6?,7?,8?,9?,10?,11-,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+,29+,30+/m1/s1
• InChIKey: FTNIPWXXIGNQQF-HZWUYCMISA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-5-{[(2S)-5-{[(2S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC传统名: 5-{[(2S)-5-{[(2S)-5-{[(2S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

登记号

• PubChem SID: 164260490
• PubChem CID: 44891336

理论计算性质

• Acid pKa: 11.170696
• 质子受体: 26
• 质子供体: 17
• LogD (pH = 5.5): -10.0158825
• LogD (pH = 7.4): -10.015955
• Log P: -10.015882
• 摩尔折射率: 165.5766 cm^3
• 极化性: 70.4128 Å^3
• 极化表面积: 426.98 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds