2-{[2-({[2-({[5-({[2-({[5-({[2-({[2-({[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

• ChemBase编号: 189571
• 分子式: C58H100O50
• 平均质量: 1597.3846
• 单一同位素质量: 1596.5282342
• SMILES: C1(C(C(C(O1)CO)O)O)(OC1C(C(C(C(O1)CO)O)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)COC1(C(C(CO1)O)O)COC1(C(C(C(O1)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1C(C(C(O1)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O)CO)O)O)CO.O
• Canonical SMILES: OCC1(OCC2(OCC3(OC4OC(CO)C(C(C4O)O)O)OC(C(C3O)O)CO)OC(C(C2O)O)CO)OC(C(C1O)O)COC1(OCC(C1O)O)COC1(CO)OC(C(C1O)O)COC1(COC2(COC3OC(C(C3O)O)COC3(CO)OC(C(C3O)O)CO)OC(C(C2O)O)CO)OC(C(C1O)O)CO.O
• InChI: InChI=1S/C58H98O49.H2O/c59-1-20-29(69)38(78)40(80)50(98-20)107-58(48(88)35(75)25(6-64)104-58)18-97-57(47(87)34(74)24(5-63)103-57)17-95-53(13-67)44(84)36(76)27(105-53)9-92-54(41(81)19(68)7-90-54)15-94-52(12-66)43(83)37(77)28(106-52)10-93-56(46(86)33(73)23(4-62)102-56)16-96-55(45(85)32(72)22(3-61)101-55)14-89-49-39(79)30(70)26(99-49)8-91-51(11-65)42(82)31(71)21(2-60)100-51;/h19-50,59-88H,1-18H2;1H2
• InChIKey: NECGLMNDJDTDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[2-({[5-({[2-({[5-({[2-({[2-({[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC传统名: 2-{[2-({[2-({[5-({[2-({[5-({[2-({[2-({[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

登记号

• PubChem SID: 164245481
• PubChem CID: 44658487

理论计算性质

• Acid pKa: 11.270368
• 质子受体: 49
• 质子供体: 30
• LogD (pH = 5.5): -16.213072
• LogD (pH = 7.4): -16.213129
• Log P: -16.213072
• 摩尔折射率: 319.2173 cm^3
• 极化性: 134.45467 Å^3
• 极化表面积: 782.27 Å^2
• 可自由旋转的化学键: 35
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: H2O
• 分类: Genuine Natural Compounds