[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-oxo-2-phenyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-2,3-dihydropyridazin-4-yl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase编号: 215697
• 分子式: C38H44N2O19S2
• 平均质量: 896.88796
• 单一同位素质量: 896.1979692
• SMILES: c1(c(=O)n(ncc1S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c1ccccc1)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2cnn(c(=O)c2S[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H44N2O19S2/c1-17(41)50-15-26-29(52-19(3)43)31(54-21(5)45)33(56-23(7)47)37(58-26)60-28-14-39-40(25-12-10-9-11-13-25)36(49)35(28)61-38-34(57-24(8)48)32(55-22(6)46)30(53-20(4)44)27(59-38)16-51-18(2)42/h9-14,26-27,29-34,37-38H,15-16H2,1-8H3/t26-,27-,29-,30-,31+,32+,33-,34-,37+,38+/m1/s1
• InChIKey: JKCJSQKIASUTKA-SFAJPICVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-oxo-2-phenyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-2,3-dihydropyridazin-4-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-oxo-2-phenyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}pyridazin-4-yl)sulfanyl]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164271607
• PubChem CID: 16406259

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 0.5610615
• LogD (pH = 7.4): 0.5610615
• Log P: 0.5610615
• 摩尔折射率: 205.1442 cm^3
• 极化性: 82.994865 Å^3
• 极化表面积: 261.53 Å^2
• 可自由旋转的化学键: 23
• 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