(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol trihydrochloride

• ChemBase编号: 184741
• 分子式: C18H38Cl3N3O13
• 平均质量: 610.86562
• 单一同位素质量: 609.14702133
• SMILES: [C@@H]1([C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)[C@H](O1)CO)O)N)O[C@H]1[C@@H]([C@H](C(O[C@@H]1CO)O)N)O.Cl.Cl.Cl
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)N)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N.Cl.Cl.Cl
• InChI: InChI=1S/C18H35N3O13.3ClH/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17;;;/h4-18,22-29H,1-3,19-21H2;3*1H/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+;;;/m1.../s1
• InChIKey: XTVOJWIUUCPOIF-FIUYPFRHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol trihydrochloride
• IUPAC传统名: (2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol trihydrochloride

登记号

• PubChem SID: 164240651
• PubChem CID: 52993390

理论计算性质

• Acid pKa: 11.709965
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -14.685678
• LogD (pH = 7.4): -9.811758
• Log P: -6.794856
• 摩尔折射率: 105.7225 cm^3
• 极化性: 45.210022 Å^3
• 极化表面积: 286.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 3 HCl
• 分类: Rare Derivatives of Natural Compounds