7-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 182295
• 分子式: C34H36N2O12
• 平均质量: 664.65584
• 单一同位素质量: 664.2268246
• SMILES: C1(C(C(OC2C1OC(OC2)c1ccccc1)OC)OC(=O)CNC(=O)OCc1ccccc1)OC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: COC1OC2COC(OC2C(C1OC(=O)CNC(=O)OCc1ccccc1)OC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H36N2O12/c1-41-32-30(47-27(38)18-36-34(40)44-20-23-13-7-3-8-14-23)29(28-25(45-32)21-42-31(48-28)24-15-9-4-10-16-24)46-26(37)17-35-33(39)43-19-22-11-5-2-6-12-22/h2-16,25,28-32H,17-21H2,1H3,(H,35,39)(H,36,40)
• InChIKey: AVUMCTHORAUSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 7-[(2-{[(benzyloxy)carbonyl]amino}acetyl)oxy]-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164238205
• PubChem CID: 3779526

理论计算性质

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.2348795
• LogD (pH = 7.4): 4.2348776
• Log P: 4.2348795
• 摩尔折射率: 163.9406 cm^3
• 极化性: 65.765495 Å^3
• 极化表面积: 166.18 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false
• Acid pKa: 12.735247

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds