(2S,4R,5S,6S)-5-amino-6-(3-{[(2R,4R,5S,6S)-5-amino-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,2-dihydroxypropyl)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(3-hydroxy-2-octadecanamidooctadec-4-en-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid

• ChemBase编号: 127536
• 分子式: C74H134N4O32
• 平均质量: 1591.86336
• 单一同位素质量: 1590.89811815
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@]1(C[C@H]([C@@H]([C@H](O1)C(C(CO[C@@]1(C[C@H]([C@@H]([C@H](O1)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@@H](O)[C@@H]([C@H](O1)C(C(CO[C@@]1(C[C@@H](O)[C@@H]([C@H](O1)C(C(CO)O)O)N)C(=O)O)O)O)N)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O
• InChI: InChI=1S/C74H134N4O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-52(89)78-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-101-69-61(95)60(94)63(50(38-81)104-69)106-70-62(96)67(64(51(39-82)105-70)107-68-55(77-42(3)83)59(93)58(92)49(37-80)103-68)110-74(72(99)100)35-46(86)54(76)66(109-74)57(91)48(88)41-102-73(71(97)98)34-45(85)53(75)65(108-73)56(90)47(87)36-79/h30,32,43-51,53-70,79-82,84-88,90-96H,4-29,31,33-41,75-76H2,1-3H3,(H,77,83)(H,78,89)(H,97,98)(H,99,100)/t43?,44?,45-,46-,47?,48?,49-,50-,51-,53+,54+,55-,56?,57?,58+,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+,69-,70+,73-,74+/m1/s1
• InChIKey: FFILOTSTFMXQJC-WDTJCBSXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,5S,6S)-5-amino-6-(3-{[(2R,4R,5S,6S)-5-amino-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,2-dihydroxypropyl)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(3-hydroxy-2-octadecanamidooctadec-4-en-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,4R,5S,6S)-5-amino-6-(3-{[(2R,4R,5S,6S)-5-amino-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,2-dihydroxypropyl)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(3-hydroxy-2-octadecanamidooctadec-4-en-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
• 别名: Ganglioside G2; GD2

登记号

• CAS号: 65988-71-8
• PubChem SID: 162221855
• PubChem CID: 6450346
• 维基百科标题: GD2

理论计算性质

• Acid pKa: 2.1208553
• 质子受体: 34
• 质子供体: 22
• LogD (pH = 5.5): -2.8144915
• LogD (pH = 7.4): -2.8691626
• Log P: -2.8153448
• 摩尔折射率: 384.9739 cm^3
• 极化性: 157.12149 Å^3
• 极化表面积: 600.82 Å^2
• 可自由旋转的化学键: 54
• 里宾斯基五规则: false