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

• ChemBase编号: 192654
• 分子式: C30H52O23
• 平均质量: 780.72008
• 单一同位素质量: 780.28993792
• SMILES: [C@H]1(C(C([C@H](C(O1)CO)O)O)O)O[C@H]1C(C([C@@H](OC1CO)O[C@H]1C(C([C@H](OC1CO)OC1C([C@@H]([C@@H](O[C@@H]2C(C([C@H](OC2C)O)O)O)CC1)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@H](OC2CC[C@@H]([C@H](C2O)O)O[C@H]2C(C)O[C@@H](C(C2O)O)O)C(C([C@@H]1O[C@@H]1OC(CO)[C@H](C(C1O)O)O[C@H]1OC(CO)[C@@H](C(C1O)O)O)O)O
• InChI: InChI=1S/C30H52O23/c1-7-24(17(38)20(41)27(45)46-7)47-8-2-3-9(14(35)13(8)34)48-28-22(43)18(39)25(11(5-32)50-28)53-30-23(44)19(40)26(12(6-33)51-30)52-29-21(42)16(37)15(36)10(4-31)49-29/h7-45H,2-6H2,1H3/t7?,8-,9?,10?,11?,12?,13+,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24-,25+,26+,27-,28-,29+,30-/m0/s1
• InChIKey: ILRIEYAHSSJAOO-IKAZHHDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248564
• PubChem CID: 16397886

理论计算性质

• Acid pKa: 11.193718
• 质子受体: 23
• 质子供体: 15
• LogD (pH = 5.5): -7.9804506
• LogD (pH = 7.4): -7.98052
• Log P: -7.98045
• 摩尔折射率: 161.4695 cm^3
• 极化性: 68.19876 Å^3
• 极化表面积: 377.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: POLYMER...)n (.... n = 50
• 分类: Rare Genuine Natural Compounds