(4R,5S)-5-{[(2R,4R,5S)-5-{[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-{methyl[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

• ChemBase编号: 173194
• 分子式: C26H45NO18
• 平均质量: 659.6314
• 单一同位素质量: 659.26366361
• SMILES: [C@@H]1([C@@H](C(C(OC1CO)O)O)O)O[C@H]1OC([C@H]([C@@H](C1O)O)O[C@H]1OC([C@H]([C@@H](C1O)O)N(C1C(C(C(C(=C1)CO)O)O)O)C)C)CO
• Canonical SMILES: OCC1O[C@H](O[C@@H]2C(CO)OC(C([C@H]2O)O)O)C([C@H]([C@@H]1O[C@H]1OC(C)[C@H]([C@@H](C1O)O)N(C1C=C(CO)C(C(C1O)O)O)C)O)O
• InChI: InChI=1S/C26H45NO18/c1-7-12(27(2)9-3-8(4-28)13(31)16(34)14(9)32)15(33)20(38)25(41-7)44-23-11(6-30)43-26(21(39)18(23)36)45-22-10(5-29)42-24(40)19(37)17(22)35/h3,7,9-26,28-40H,4-6H2,1-2H3/t7?,9?,10?,11?,12-,13?,14?,15+,16?,17-,18-,19?,20?,21?,22-,23-,24?,25-,26-/m1/s1
• InChIKey: ZGQMTANJRGQQSE-LAJDBICHSA-N

名称和登记号

名称

• IUPAC标准名: (4R,5S)-5-{[(2R,4R,5S)-5-{[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-{methyl[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC传统名: (4R,5S)-5-{[(2R,4R,5S)-5-{[(2R,4S,5S)-3,4-dihydroxy-6-methyl-5-{methyl[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• 别名: N-Methyl Acarbose

登记号

• PubChem SID: 164229104
• PubChem CID: 71750154

理论计算性质

• Acid pKa: 11.225541
• 质子受体: 19
• 质子供体: 13
• LogD (pH = 5.5): -8.730391
• LogD (pH = 7.4): -7.374023
• Log P: -7.231511
• 摩尔折射率: 142.8971 cm^3
• 极化性: 59.19908 Å^3
• 极化表面积: 312.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false