[(2R,3S,4R,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-(phenylamino)oxan-2-yl]methyl acetate

• ChemBase编号: 175310
• 分子式: C40H45N3O16
• 平均质量: 823.7958
• 单一同位素质量: 823.27998238
• SMILES: c1(ccc(cc1)[N+](=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)Nc2ccccc2)[C@H]2OC(OC[C@H]2O1)c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@H](O1)[C@H](O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1Nc1ccccc1)OC(=O)C)OC(=O)C)[C@@H]([C@H](O2)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C40H45N3O16/c1-21(44)41-32-37(59-40-33(42-26-9-7-6-8-10-26)36(54-24(4)47)34(53-23(3)46)30(57-40)19-51-22(2)45)35-31(20-52-38(58-35)25-11-15-28(50-5)16-12-25)56-39(32)55-29-17-13-27(14-18-29)43(48)49/h6-18,30-40,42H,19-20H2,1-5H3,(H,41,44)/t30-,31-,32-,33-,34-,35+,36-,37-,38?,39+,40+/m1/s1
• InChIKey: KUZNYLBIICZVCN-DAFPRAQYSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-(phenylamino)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-(phenylamino)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-Acetamido-4,6-O-methoxybenzylidene-3-O-(3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl)-α-D-galactopyranoside

登记号

• PubChem SID: 164231220
• PubChem CID: 71751081

理论计算性质

• Acid pKa: 11.849107
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): 3.5778286
• LogD (pH = 7.4): 3.5780938
• Log P: 3.578111
• 摩尔折射率: 199.8144 cm^3
• 极化性: 79.460434 Å^3
• 极化表面积: 230.46 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid