benzyl (2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-[(benzyloxy)methyl]-3-{[(3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}piperidine-1-carboxylate

• ChemBase编号: 159424
• 分子式: C59H63NO13
• 平均质量: 994.13042
• 单一同位素质量: 993.42994108
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COCc1ccccc1)O[C@H]1[C@@H]([C@@H](CN([C@H]1COCc1ccccc1)C(=O)OCc1ccccc1)OC(=O)C)OC(=O)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1CN(C(=O)OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC1O[C@@H](COCc2ccccc2)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C59H63NO13/c1-42(61)70-51-33-60(59(63)69-39-49-31-19-8-20-32-49)50(40-64-34-44-21-9-3-10-22-44)53(55(51)71-43(2)62)73-58-57(68-38-48-29-17-7-18-30-48)56(67-37-47-27-15-6-16-28-47)54(66-36-46-25-13-5-14-26-46)52(72-58)41-65-35-45-23-11-4-12-24-45/h3-32,50-58H,33-41H2,1-2H3/t50-,51+,52-,53-,54-,55-,56+,57-,58?/m1/s1
• InChIKey: NDNLGLOKIVLECG-QHVJMVHKSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-[(benzyloxy)methyl]-3-{[(3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}piperidine-1-carboxylate
• IUPAC传统名: benzyl (2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-[(benzyloxy)methyl]-3-{[(3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}piperidine-1-carboxylate
• 别名: 2,3-O-Acetyloxy-2’,3’,4’,6,6’-penta-O-benzyl-4-O-D-glucopyranosyl N-Benzyloxycarbonyl-deoxynojirimycin (α/β mixture); 2,3-O-Acetyloxy-2',3',4',6,6'-penta-O-benzyl-4-O-D-glucopyranosyl N-Benzyloxycarbonylmoranoline (α/β mixture)

登记号

• PubChem SID: 162253559
• PubChem CID: 71312976

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 10.017377
• LogD (pH = 7.4): 10.017377
• Log P: 10.017377
• 摩尔折射率: 269.9118 cm^3
• 极化性: 107.46039 Å^3
• 极化表面积: 146.75 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil

详细说明

Toronto Research Chemicals - A187545

Intermediate in the preparation of 4-O-α-D-Glucopyranosylmoranoline (G450000), a α-glucosidase inhibitor.