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

• ChemBase编号: 186407
• 分子式: C47H50O26
• 平均质量: 1030.8843
• 单一同位素质量: 1030.25903172
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC(=O)C)OC(=O)C)c1cc(c(OC(=O)C)cc1)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3/t18-,35+,38-,40+,42+,43-,44+,45+,46+,47-/m0/s1
• InChIKey: SYDKOLLYPJCLPT-HXSSPYSRSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-5-yl acetate
• IUPAC传统名: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate

登记号

• PubChem SID: 164242317
• PubChem CID: 13034804

理论计算性质

• 质子受体: 16
• 质子供体: 0
• LogD (pH = 5.5): 0.7712967
• LogD (pH = 7.4): 0.7712967
• Log P: 0.7712967
• 摩尔折射率: 231.6601 cm^3
• 极化性: 93.84104 Å^3
• 极化表面积: 326.22 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: i-PrOH
• 分类: Derivatives & analogs of Natural Compounds