4-(benzoyloxy)-5-[1-(benzoyloxy)-2-(triphenylmethoxy)ethyl]-2-{[4-(benzoyloxy)-2-[1,2-bis(benzoyloxy)ethyl]-5-{[(2S)-5-[1,2-bis(benzoyloxy)ethyl]-2-cyano-2-methyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}oxolan-3-yl]oxy}oxolan-3-yl benzoate

• ChemBase编号: 192674
• 分子式: C96H79NO24
• 平均质量: 1630.64676
• 单一同位素质量: 1629.49920241
• SMILES: C12C(C(OC1O[C@](O2)(C#N)C)C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC1C(C(C(O1)C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC1C(C(C(O1)C(OC(=O)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: N#C[C@@]1(C)OC2C(O1)OC(C2OC1OC(C(C1OC(=O)c1ccccc1)OC1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)C(OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C96H79NO24/c1-95(60-97)120-83-80(76(117-94(83)121-95)73(110-87(101)64-41-19-5-20-42-64)58-107-85(99)62-37-15-3-16-38-62)119-93-82(114-91(105)68-49-27-9-28-50-68)79(75(115-93)72(109-86(100)63-39-17-4-18-40-63)57-106-84(98)61-35-13-2-14-36-61)118-92-81(113-90(104)67-47-25-8-26-48-67)78(112-89(103)66-45-23-7-24-46-66)77(116-92)74(111-88(102)65-43-21-6-22-44-65)59-108-96(69-51-29-10-30-52-69,70-53-31-11-32-54-70)71-55-33-12-34-56-71/h2-56,72-83,92-94H,57-59H2,1H3/t72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,92?,93?,94?,95-/m0/s1
• InChIKey: HUMBWRDAQITIGK-AZOWSQNPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzoyloxy)-5-[1-(benzoyloxy)-2-(triphenylmethoxy)ethyl]-2-{[4-(benzoyloxy)-2-[1,2-bis(benzoyloxy)ethyl]-5-{[(2S)-5-[1,2-bis(benzoyloxy)ethyl]-2-cyano-2-methyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}oxolan-3-yl]oxy}oxolan-3-yl benzoate
• IUPAC传统名: 4-(benzoyloxy)-5-[1-(benzoyloxy)-2-(triphenylmethoxy)ethyl]-2-{[4-(benzoyloxy)-2-[1,2-bis(benzoyloxy)ethyl]-5-{[(2S)-5-[1,2-bis(benzoyloxy)ethyl]-2-cyano-2-methyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}oxolan-3-yl]oxy}oxolan-3-yl benzoate

登记号

• PubChem SID: 164248584
• PubChem CID: 16397893

理论计算性质

• 质子受体: 17
• 质子供体: 0
• LogD (pH = 5.5): 20.81725
• LogD (pH = 7.4): 20.81725
• Log P: 20.81725
• 摩尔折射率: 431.6343 cm^3
• 极化性: 169.93083 Å^3
• 极化表面积: 308.03 Å^2
• 可自由旋转的化学键: 39
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds