(2S,3R,4R,5S,6S)-4,5-bis(benzoyloxy)-6-{[(2R,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl benzoate

• ChemBase编号: 175305
• 分子式: C72H70N2O23
• 平均质量: 1331.3258
• 单一同位素质量: 1330.43693651
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@H]([C@H]([C@@H](O[C@H]1O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]([C@H]2NC(=O)C)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C72H70N2O23/c1-42-59(93-66(80)47-24-12-6-13-25-47)62(94-67(81)48-26-14-7-15-27-48)64(95-68(82)49-28-16-8-17-29-49)70(87-42)97-65-63(89-46(5)78)60(88-45(4)77)56(40-85-44(3)76)92-71(65)96-61-57(73-43(2)75)69(90-54-38-36-53(37-39-54)74(83)84)91-55(58(61)79)41-86-72(50-30-18-9-19-31-50,51-32-20-10-21-33-51)52-34-22-11-23-35-52/h6-39,42,55-65,69-71,79H,40-41H2,1-5H3,(H,73,75)/t42-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65+,69+,70-,71-/m0/s1
• InChIKey: SRGPZCHMKSTWME-KTZANHOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6S)-4,5-bis(benzoyloxy)-6-{[(2R,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl benzoate
• IUPAC传统名: (2S,3R,4R,5S,6S)-4,5-bis(benzoyloxy)-6-{[(2R,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl benzoate
• 别名: p-Nitrophenyl 2-Acetamido-2-deoxy-3-O-[2'-O-(2,3,4-tri-O-benzoyl-α-L-fucopyranosyl)-3',4',6'-tri-O-acetyl-D-galactopyranosyl]-6-O-trityl-β-D-glucopyranoside

登记号

• PubChem SID: 164231215
• PubChem CID: 71751078

理论计算性质

• Acid pKa: 11.780265
• 质子受体: 17
• 质子供体: 2
• LogD (pH = 5.5): 11.168157
• LogD (pH = 7.4): 11.168141
• Log P: 11.168158
• 摩尔折射率: 338.6141 cm^3
• 极化性: 134.15779 Å^3
• 极化表面积: 317.56 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Foam