(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; bis(sulfuric acid)

• ChemBase编号: 204444
• 分子式: C22H47N5O21S2
• 平均质量: 781.75948
• 单一同位素质量: 781.22049555
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](NC(=O)[C@H](CCN)O)C[C@@H]1N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)N)O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8?,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21-,22+;;/m0../s1
• InChIKey: FXKSEJFHKVNEFI-PQNOHBEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; bis(sulfuric acid)
• IUPAC传统名: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide; bis(sulfuric acid)

登记号

• PubChem SID: 164260354
• PubChem CID: 52993963

理论计算性质

• Acid pKa: 12.104234
• 质子受体: 17
• 质子供体: 13
• LogD (pH = 5.5): -20.16644
• LogD (pH = 7.4): -15.099279
• Log P: -8.584383
• 摩尔折射率: 129.841 cm^3
• 极化性: 54.552784 Å^3
• 极化表面积: 331.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 H2SO4
• 分类: Genuine Natural Compounds