methyl 5-({2-[(3R,4R,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl}methyl)-2-hydroxybenzoate

• ChemBase编号: 186747
• 分子式: C38H31N3O12
• 平均质量: 721.66564
• 单一同位素质量: 721.19077345
• SMILES: n1(C2[C@@H]([C@@H]([C@H](O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)n(c(=O)cn1)Cc1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)Cn1c(=O)cnn(c1=O)C1O[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C38H31N3O12/c1-49-37(47)27-19-23(17-18-28(27)42)21-40-30(43)20-39-41(38(40)48)33-32(53-36(46)26-15-9-4-10-16-26)31(52-35(45)25-13-7-3-8-14-25)29(51-33)22-50-34(44)24-11-5-2-6-12-24/h2-20,29,31-33,42H,21-22H2,1H3/t29-,31-,32-,33?/m1/s1
• InChIKey: CWNHSUQSRFHNMR-KPHBROFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[(3R,4R,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl}methyl)-2-hydroxybenzoate
• IUPAC传统名: methyl 5-({2-[(3R,4R,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-1,2,4-triazin-4-yl}methyl)-2-hydroxybenzoate

登记号

• PubChem SID: 164242657
• PubChem CID: 16396654

理论计算性质

• Acid pKa: 9.676199
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 7.3919263
• LogD (pH = 7.4): 7.3896794
• Log P: 7.391955
• 摩尔折射率: 183.5997 cm^3
• 极化性: 70.97505 Å^3
• 极化表面积: 187.64 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds