[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-(quinolin-8-ylsulfanyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 185662
• 分子式: C35H41NO17S
• 平均质量: 779.76154
• 单一同位素质量: 779.20951986
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1COC(=O)C)Sc1c2ncccc2ccc1)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2cccc3c2nccc3)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H41NO17S/c1-16(37)44-14-24-28(46-18(3)39)30(47-19(4)40)32(49-21(6)42)34(51-24)53-29-25(15-45-17(2)38)52-35(33(50-22(7)43)31(29)48-20(5)41)54-26-12-8-10-23-11-9-13-36-27(23)26/h8-13,24-25,28-35H,14-15H2,1-7H3/t24-,25-,28+,29-,30+,31+,32-,33-,34+,35+/m1/s1
• InChIKey: BPOPUDQXFXCWAW-LUODQUTCSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-(quinolin-8-ylsulfanyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-(quinolin-8-ylsulfanyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164241572
• PubChem CID: 16396361

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 1.2698671
• LogD (pH = 7.4): 1.2741045
• Log P: 1.2741588
• 摩尔折射率: 177.1151 cm^3
• 极化性: 74.20362 Å^3
• 极化表面积: 224.68 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds