(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3R,4S,6R)-4,6-diamino-3-{[(3S,4S,5S)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-(1-hydroxyethyl)oxane-3,4-diol; bis(sulfuric acid)

• ChemBase编号: 205047
• 分子式: C20H44N4O18S2
• 平均质量: 692.70936
• 单一同位素质量: 692.20920259
• SMILES: [C@@H]1(O[C@@H]([C@H]([C@@H]([C@H]1N)O)O)C(O)C)OC1[C@H]([C@H](OC2[C@H]([C@@H]([C@@](CO2)(O)C)NC)O)[C@H](C[C@H]1N)N)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.CN[C@H]1[C@H](O)C(OC[C@@]1(C)O)O[C@@H]1[C@@H](N)C[C@H](C([C@H]1O)O[C@H]1O[C@H](C(O)C)[C@H]([C@@H]([C@H]1N)O)O)N
• InChI: InChI=1S/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6?,7-,8+,9-,10-,11+,12-,13+,14-,15?,16-,17+,18-,19?,20-;;/m1../s1
• InChIKey: UHEPSJJJMTWUCP-FHBGBYOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3R,4S,6R)-4,6-diamino-3-{[(3S,4S,5S)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-(1-hydroxyethyl)oxane-3,4-diol; bis(sulfuric acid)
• IUPAC传统名: (2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3R,4S,6R)-4,6-diamino-3-{[(3S,4S,5S)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-(1-hydroxyethyl)oxane-3,4-diol; bis(sulfuric acid)

登记号

• PubChem SID: 164260957
• PubChem CID: 52993973

理论计算性质

• Acid pKa: 12.420779
• 质子受体: 14
• 质子供体: 10
• LogD (pH = 5.5): -16.208046
• LogD (pH = 7.4): -10.701025
• Log P: -5.3008466
• 摩尔折射率: 114.0036 cm^3
• 极化性: 48.22068 Å^3
• 极化表面积: 248.39 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

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