(2S,3S,4R,5R,6S)-4-(acetyloxy)-5-(benzyloxy)-6-{[5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-4-oxo-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl acetate

• ChemBase编号: 162176
• 分子式: C53H48O12
• 平均质量: 876.94102
• 单一同位素质量: 876.31457698
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OCc1ccccc1)c1ccc(cc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@H]1OC(=O)C)OCc1ccccc1)Oc1c(oc2c(c1=O)c(OCc1ccccc1)cc(c2)OCc1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C53H48O12/c1-34-48(62-35(2)54)51(63-36(3)55)52(60-33-40-22-14-7-15-23-40)53(61-34)65-50-47(56)46-44(59-32-39-20-12-6-13-21-39)28-43(58-31-38-18-10-5-11-19-38)29-45(46)64-49(50)41-24-26-42(27-25-41)57-30-37-16-8-4-9-17-37/h4-29,34,48,51-53H,30-33H2,1-3H3/t34-,48-,51+,52+,53-/m0/s1
• InChIKey: NJKJOSVFCLXHBI-QYJHCBGQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-4-(acetyloxy)-5-(benzyloxy)-6-{[5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-4-oxo-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl acetate
• IUPAC传统名: (2S,3S,4R,5R,6S)-4-(acetyloxy)-5-(benzyloxy)-6-{[5,7-bis(benzyloxy)-2-[4-(benzyloxy)phenyl]-4-oxochromen-3-yl]oxy}-2-methyloxan-3-yl acetate
• 别名: 3-[[3,4-Di-O-acetyl-6-deoxy-2-O-(phenylmethyl)-α-L-mannopyranosyl]oxy]-5,7-bis(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-4H-1-benzopyran-4-one; 5,7-Bis-(benzyloxy)-α-(4-(benzyloxy)phenyl)-3-[3,4-di-O-acetyl-α-O-acetyl-α-L-rhamnopyranosyloxyl]-4H-chromen-4-one

登记号

• CAS号: 849938-27-8
• PubChem SID: 162256311
• PubChem CID: 11354944

理论计算性质

• 极化表面积: 134.28 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 9.416592
• LogD (pH = 7.4): 9.416592
• Log P: 9.416592
• 摩尔折射率: 240.7024 cm^3
• 极化性: 94.31601 Å^3

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Oil

参考文献

• Smith, J., et al.: Bioorg. Med. Chem., 15, 5018 (2007)