(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-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: 119538
• 分子式: C25H43NO18
• 平均质量: 645.60482
• 单一同位素质量: 645.24801354
• SMILES: [C@H]1([C@@H]([C@H]([C@H](O[C@@H]2[C@@H]([C@H]([C@H](N[C@@H]3[C@@H]([C@H]([C@@H](C(=C3)CO)O)O)O)[C@H](O2)C)O)O)[C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H](C(O[C@@H]1CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
• InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-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: (3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-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: (3R,4R,5S,6R)-5-(((2R,3R,4R,5S,6R)-5-(((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy- 6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydro xymethyl)tetrahydro-2H-pyran-2,3,4-triol

登记号

• PubChem SID: 162107653
• PubChem CID: 41774

理论计算性质

• Acid pKa: 11.225573
• 质子受体: 19
• 质子供体: 14
• LogD (pH = 5.5): -9.150389
• LogD (pH = 7.4): -7.7692995
• Log P: -7.6145587
• 摩尔折射率: 137.6024 cm^3
• 极化性: 57.392616 Å^3
• 极化表面积: 321.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false