(3S,6R)-5-amino-2-(aminomethyl)-6-{[(2R)-4,6-diamino-2-{[(2S,5R)-4-{[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol tris(sulfuric acid) trihydrate

• ChemBase编号: 184538
• 分子式: C23H58N6O28S3
• 平均质量: 962.92502
• 单一同位素质量: 962.24611825
• SMILES: [C@@H]1(C(O[C@@H]2C(C([C@@H](C(O2)CN)O)O)N)C(CC(C1O)N)N)O[C@H]1C(C(O[C@@H]2C(C([C@@H](C(O2)CN)O)O)N)[C@H](O1)CO)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.O.O.O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@H]1O[C@H](C(C1O[C@H]1OC(CN)[C@H](C(C1N)O)O)O)O[C@@H]1C(O)C(N)CC(C1O[C@H]1OC(CN)[C@H](C(C1N)O)O)N.O.O.O
• InChI: InChI=1S/C23H46N6O13.3H2O4S.3H2O/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4;;;/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4);3*1H2/t5?,6?,7?,8?,9-,10?,11?,12?,13-,14-,15?,16?,17?,18?,19?,20-,21-,22-,23+;;;;;;/m1....../s1
• InChIKey: YFVKNPTWRZMSDO-CHEBNWSTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6R)-5-amino-2-(aminomethyl)-6-{[(2R)-4,6-diamino-2-{[(2S,5R)-4-{[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol tris(sulfuric acid) trihydrate
• IUPAC传统名: (3S,6R)-5-amino-2-(aminomethyl)-6-{[(2R)-4,6-diamino-2-{[(2S,5R)-4-{[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol tris(sulfuric acid) trihydrate

登记号

• PubChem SID: 164240448
• PubChem CID: 52993379

理论计算性质

• Acid pKa: 12.291083
• 质子受体: 19
• 质子供体: 13
• LogD (pH = 5.5): -24.511583
• LogD (pH = 7.4): -15.933928
• Log P: -8.415177
• 摩尔折射率: 135.9003 cm^3
• 极化性: 58.22208 Å^3
• 极化表面积: 353.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 3 H2SO4, 3 H2O
• 分类: Genuine Natural Compounds