(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

• ChemBase编号: 192099
• 分子式: C18H36N4O11
• 平均质量: 484.49864
• 单一同位素质量: 484.23805799
• SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)CO)O)N)O)O[C@@H]1[C@H]([C@H](O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CN)O)O)O)[C@H](C[C@H]1N)N)O
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](CN)[C@@H]([C@H]([C@@H]2O)O)O)N)[C@H]([C@@H]([C@H]1O)N)O
• InChI: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m1/s1
• InChIKey: SBUJHOSQTJFQJX-HZKXJDKASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6S)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4R,5S,6S)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

登记号

• PubChem SID: 164248009
• PubChem CID: 16397788

理论计算性质

• Acid pKa: 12.109839
• 质子受体: 15
• 质子供体: 11
• LogD (pH = 5.5): -18.059649
• LogD (pH = 7.4): -12.666778
• Log P: -7.0609136
• 摩尔折射率: 106.1345 cm^3
• 极化性: 45.27121 Å^3
• 极化表面积: 282.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds